1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile

C182H164F27N45O2 — CID 163877765

IUPAC1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile
SMILESCC(C)N1CC[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)C1.C[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.C[C@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.N#Cc1ccc2c(c1)CC=C2c1nc(NC[C@@H]2COCCN2)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@@H]2O)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2C[C@H]3CC[C@@H]2N3)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N5.C21H18F3N5.C21H20F3N5.C20H18F3N5O.3C20H18F3N5.C19H16F3N5O.C19H16F3N5/c1-13(2)30-8-7-16(12-30)28-21-27-11-19(22(23,24)25)20(29-21)18-6-4-15-9-14(10-26)3-5-17(15)18;22-21(23,24)16-10-26-20(28-18-8-13-3-6-17(18)27-13)29-19(16)15-5-2-12-7-11(9-25)1-4-14(12)15;22-21(23,24)16-11-27-20(28-18-4-2-1-3-17(18)26)29-19(16)15-8-6-13-9-12(10-25)5-7-14(13)15;21-20(22,23)17-10-27-19(26-9-14-11-29-6-5-25-14)28-18(17)16-4-2-13-7-12(8-24)1-3-15(13)16;2*1-11-6-14(9-25-11)27-19-26-10-17(20(21,22)23)18(28-19)16-5-3-13-7-12(8-24)2-4-15(13)16;21-20(22,23)15-10-26-19(27-17-3-1-2-16(17)25)28-18(15)14-7-5-12-8-11(9-24)4-6-13(12)14;20-19(21,22)14-7-25-18(26-15-8-24-9-16(15)28)27-17(14)13-4-2-11-5-10(6-23)1-3-12(11)13;20-19(21,22)14-9-25-18(26-16-6-5-15(16)24)27-17(14)13-4-2-11-7-10(8-23)1-3-12(11)13/h3,5-6,9,11,13,16H,4,7-8,12H2,1-2H3,(H,27,28,29);1,4-5,7,10,13,17-18,27H,2-3,6,8H2,(H,26,28,29);5,7-9,11,17-18H,1-4,6,26H2,(H,27,28,29);1,3-4,7,10,14,25H,2,5-6,9,11H2,(H,26,27,28);2*2,4-5,7,10-11,14,25H,3,6,9H2,1H3,(H,26,27,28);4,6-8,10,16-17H,1-3,5,25H2,(H,26,27,28);1,3-5,7,15-16,24,28H,2,8-9H2,(H,25,26,27);1,3-4,7,9,15-16H,2,5-6,24H2,(H,25,26,27)/t16-;13-,17+,18+;17-,18-;14-;11-,14+;11-,14-;16-,17-;15-,16+;15-,16-/m010110010/s1
InChIKeyPQKXCGLBXUIMOZ-WLBHOLQFSA-N
MW3526.57 g/mol
LogP30.74
Rot. Bonds29

About 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile

1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile (PubChem CID 163877765) has the molecular formula C182H164F27N45O2 and a molecular weight of 3526.57 g/mol. Its IUPAC name is 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile
PubChem CID163877765
Molecular FormulaC182H164F27N45O2
Molecular Weight3526.57 g/mol
Exact Mass3524.37
IUPAC Name1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile
SMILESCC(C)N1CC[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)C1.C[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.C[C@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.N#Cc1ccc2c(c1)CC=C2c1nc(NC[C@@H]2COCCN2)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@@H]2O)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2C[C@H]3CC[C@@H]2N3)ncc1C(F)(F)F
InChIInChI=1S/C22H22F3N5.C21H18F3N5.C21H20F3N5.C20H18F3N5O.3C20H18F3N5.C19H16F3N5O.C19H16F3N5/c1-13(2)30-8-7-16(12-30)28-21-27-11-19(22(23,24)25)20(29-21)18-6-4-15-9-14(10-26)3-5-17(15)18;22-21(23,24)16-10-26-20(28-18-8-13-3-6-17(18)27-13)29-19(16)15-5-2-12-7-11(9-25)1-4-14(12)15;22-21(23,24)16-11-27-20(28-18-4-2-1-3-17(18)26)29-19(16)15-8-6-13-9-12(10-25)5-7-14(13)15;21-20(22,23)17-10-27-19(26-9-14-11-29-6-5-25-14)28-18(17)16-4-2-13-7-12(8-24)1-3-15(13)16;2*1-11-6-14(9-25-11)27-19-26-10-17(20(21,22)23)18(28-19)16-5-3-13-7-12(8-24)2-4-15(13)16;21-20(22,23)15-10-26-19(27-17-3-1-2-16(17)25)28-18(15)14-7-5-12-8-11(9-24)4-6-13(12)14;20-19(21,22)14-7-25-18(26-15-8-24-9-16(15)28)27-17(14)13-4-2-11-5-10(6-23)1-3-12(11)13;20-19(21,22)14-9-25-18(26-16-6-5-15(16)24)27-17(14)13-4-2-11-7-10(8-23)1-3-12(11)13/h3,5-6,9,11,13,16H,4,7-8,12H2,1-2H3,(H,27,28,29);1,4-5,7,10,13,17-18,27H,2-3,6,8H2,(H,26,28,29);5,7-9,11,17-18H,1-4,6,26H2,(H,27,28,29);1,3-4,7,10,14,25H,2,5-6,9,11H2,(H,26,27,28);2*2,4-5,7,10-11,14,25H,3,6,9H2,1H3,(H,26,27,28);4,6-8,10,16-17H,1-3,5,25H2,(H,26,27,28);1,3-5,7,15-16,24,28H,2,8-9H2,(H,25,26,27);1,3-4,7,9,15-16H,2,5-6,24H2,(H,25,26,27)/t16-;13-,17+,18+;17-,18-;14-;11-,14+;11-,14-;16-,17-;15-,16+;15-,16-/m010110010/s1
InChIKeyPQKXCGLBXUIMOZ-WLBHOLQFSA-N
XLogP30.74
TPSA725.31 Ų
H-Bond Donors18
H-Bond Acceptors47
Rotatable Bonds29
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003526.57
LogP ≤ 530.74
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1047

Analyze 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile?
The IUPAC name of 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile (CID 163877765) is 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile.
What is the SMILES notation for 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile?
The canonical SMILES for 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile is CC(C)N1CC[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)C1.C[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.C[C@H]1C[C@H](Nc2ncc(C(F)(F)F)c(C3=CCc4cc(C#N)ccc43)n2)CN1.N#Cc1ccc2c(c1)CC=C2c1nc(NC[C@@H]2COCCN2)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@@H]2CNC[C@@H]2O)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CCC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2CC[C@@H]2N)ncc1C(F)(F)F.N#Cc1ccc2c(c1)CC=C2c1nc(N[C@H]2C[C@H]3CC[C@@H]2N3)ncc1C(F)(F)F.
What is the InChIKey of 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile?
The InChIKey is PQKXCGLBXUIMOZ-WLBHOLQFSA-N. The full InChI is InChI=1S/C22H22F3N5.C21H18F3N5.C21H20F3N5.C20H18F3N5O.3C20H18F3N5.C19H16F3N5O.C19H16F3N5/c1-13(2)30-8-7-16(12-30)28-21-27-11-19(22(23,24)25)20(29-21)18-6-4-15-9-14(10-26)3-5-17(15)18;22-21(23,24)16-10-26-20(28-18-8-13-3-6-17(18)27-13)29-19(16)15-5-2-12-7-11(9-25)1-4-14(12)15;22-21(23,24)16-11-27-20(28-18-4-2-1-3-17(18)26)29-19(16)15-8-6-13-9-12(10-25)5-7-14(13)15;21-20(22,23)17-10-27-19(26-9-14-11-29-6-5-25-14)28-18(17)16-4-2-13-7-12(8-24)1-3-15(13)16;2*1-11-6-14(9-25-11)27-19-26-10-17(20(21,22)23)18(28-19)16-5-3-13-7-12(8-24)2-4-15(13)16;21-20(22,23)15-10-26-19(27-17-3-1-2-16(17)25)28-18(15)14-7-5-12-8-11(9-24)4-6-13(12)14;20-19(21,22)14-7-25-18(26-15-8-24-9-16(15)28)27-17(14)13-4-2-11-5-10(6-23)1-3-12(11)13;20-19(21,22)14-9-25-18(26-16-6-5-15(16)24)27-17(14)13-4-2-11-7-10(8-23)1-3-12(11)13/h3,5-6,9,11,13,16H,4,7-8,12H2,1-2H3,(H,27,28,29);1,4-5,7,10,13,17-18,27H,2-3,6,8H2,(H,26,28,29);5,7-9,11,17-18H,1-4,6,26H2,(H,27,28,29);1,3-4,7,10,14,25H,2,5-6,9,11H2,(H,26,27,28);2*2,4-5,7,10-11,14,25H,3,6,9H2,1H3,(H,26,27,28);4,6-8,10,16-17H,1-3,5,25H2,(H,26,27,28);1,3-5,7,15-16,24,28H,2,8-9H2,(H,25,26,27);1,3-4,7,9,15-16H,2,5-6,24H2,(H,25,26,27)/t16-;13-,17+,18+;17-,18-;14-;11-,14+;11-,14-;16-,17-;15-,16+;15-,16-/m010110010/s1.
What are the key properties of 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile?
1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile has a molecular weight of 3526.57 g/mol, XLogP of 30.74, 29 rotatable bonds, 18 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S,2S)-2-aminocyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5R)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S,5S)-5-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3R)-morpholin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile;1-[2-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-3H-indene-5-carbonitrile is sourced from PubChem (CID 163877765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).