2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C125H89ClF23N37O3 — CID 159724936

IUPAC2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cccc(C(F)(F)F)c1.N#Cc1cnc(NCC2(O)CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2cc(F)cc(F)c2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Cl)nc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C26H17F3N6O.C22H14F6N6.C20H11F5N6.C20H19F3N6O.C19H11ClF3N7.C18H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19;1-11(12-3-2-4-14(5-12)21(23,24)25)33-20-32-8-13(7-29)18(34-20)17-10-31-19-16(17)6-15(9-30-19)22(26,27)28;21-13-1-10(2-14(22)4-13)6-29-19-30-7-11(5-26)17(31-19)16-9-28-18-15(16)3-12(8-27-18)20(23,24)25;21-20(22,23)13-6-14-15(10-26-17(14)25-9-13)16-12(7-24)8-27-18(29-16)28-11-19(30)4-2-1-3-5-19;20-15-2-1-10(5-25-15)6-28-18-29-7-11(4-24)16(30-18)14-9-27-17-13(14)3-12(8-26-17)19(21,22)23;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35);2-6,8-11H,1H3,(H,30,31)(H,32,33,34);1-4,7-9H,6H2,(H,27,28)(H,29,30,31);6,8-10,30H,1-5,11H2,(H,25,26)(H,27,28,29);1-3,5,7-9H,6H2,(H,26,27)(H,28,29,30);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;11-;;;;14-/m.1...0/s1
InChIKeyNAMYQWIZLGBEHV-SZJPFVFWSA-N
MW2629.75 g/mol
LogP29.15
Rot. Bonds27

About 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159724936) has the molecular formula C125H89ClF23N37O3 and a molecular weight of 2629.75 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159724936
Molecular FormulaC125H89ClF23N37O3
Molecular Weight2629.75 g/mol
Exact Mass2627.73
IUPAC Name2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cccc(C(F)(F)F)c1.N#Cc1cnc(NCC2(O)CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2cc(F)cc(F)c2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Cl)nc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C26H17F3N6O.C22H14F6N6.C20H11F5N6.C20H19F3N6O.C19H11ClF3N7.C18H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19;1-11(12-3-2-4-14(5-12)21(23,24)25)33-20-32-8-13(7-29)18(34-20)17-10-31-19-16(17)6-15(9-30-19)22(26,27)28;21-13-1-10(2-14(22)4-13)6-29-19-30-7-11(5-26)17(31-19)16-9-28-18-15(16)3-12(8-27-18)20(23,24)25;21-20(22,23)13-6-14-15(10-26-17(14)25-9-13)16-12(7-24)8-27-18(29-16)28-11-19(30)4-2-1-3-5-19;20-15-2-1-10(5-25-15)6-28-18-29-7-11(4-24)16(30-18)14-9-27-17-13(14)3-12(8-26-17)19(21,22)23;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35);2-6,8-11H,1H3,(H,30,31)(H,32,33,34);1-4,7-9H,6H2,(H,27,28)(H,29,30,31);6,8-10,30H,1-5,11H2,(H,25,26)(H,27,28,29);1-3,5,7-9H,6H2,(H,26,27)(H,28,29,30);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;11-;;;;14-/m.1...0/s1
InChIKeyNAMYQWIZLGBEHV-SZJPFVFWSA-N
XLogP29.15
TPSA604.26 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds27
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002629.75
LogP ≤ 529.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159724936) is 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cccc(C(F)(F)F)c1.N#Cc1cnc(NCC2(O)CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2cc(F)cc(F)c2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Cl)nc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(Oc3ccccc3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is NAMYQWIZLGBEHV-SZJPFVFWSA-N. The full InChI is InChI=1S/C26H17F3N6O.C22H14F6N6.C20H11F5N6.C20H19F3N6O.C19H11ClF3N7.C18H17F3N6O/c27-26(28,29)18-10-21-22(15-32-24(21)31-14-18)23-17(11-30)13-34-25(35-23)33-12-16-6-8-20(9-7-16)36-19-4-2-1-3-5-19;1-11(12-3-2-4-14(5-12)21(23,24)25)33-20-32-8-13(7-29)18(34-20)17-10-31-19-16(17)6-15(9-30-19)22(26,27)28;21-13-1-10(2-14(22)4-13)6-29-19-30-7-11(5-26)17(31-19)16-9-28-18-15(16)3-12(8-27-18)20(23,24)25;21-20(22,23)13-6-14-15(10-26-17(14)25-9-13)16-12(7-24)8-27-18(29-16)28-11-19(30)4-2-1-3-5-19;20-15-2-1-10(5-25-15)6-28-18-29-7-11(4-24)16(30-18)14-9-27-17-13(14)3-12(8-26-17)19(21,22)23;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-10,13-15H,12H2,(H,31,32)(H,33,34,35);2-6,8-11H,1H3,(H,30,31)(H,32,33,34);1-4,7-9H,6H2,(H,27,28)(H,29,30,31);6,8-10,30H,1-5,11H2,(H,25,26)(H,27,28,29);1-3,5,7-9H,6H2,(H,26,27)(H,28,29,30);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;11-;;;;14-/m.1...0/s1.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2629.75 g/mol, XLogP of 29.15, 27 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,5-difluorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxycyclohexyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-phenoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159724936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).