bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C67H79F9N18O — CID 158441876

IUPACbis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C4COC4)CC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12
InChIInChI=1S/C25H33F3N6O.2C21H23F3N6/c1-14(2)34-22(10-21(31-34)15-7-20(25(26,27)28)24(29)30-11-15)23-18-8-16(9-19(18)23)32-3-5-33(6-4-32)17-12-35-13-17;2*1-11(2)30-18(19-14-6-13(7-15(14)19)29-4-3-26-10-29)8-17(28-30)12-5-16(21(22,23)24)20(25)27-9-12/h7,10-11,14,16-19,23H,3-6,8-9,12-13H2,1-2H3,(H2,29,30);2*3-5,8-11,13-15,19H,6-7H2,1-2H3,(H2,25,27)/t16?,18-,19+,23?;2*13?,14-,15+,19?
InChIKeyHCXOIYRJKHBMQI-FGEOBLJKSA-N
MW1323.48 g/mol
LogP13.01
Rot. Bonds13

About bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158441876) has the molecular formula C67H79F9N18O and a molecular weight of 1323.48 g/mol. Its IUPAC name is bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Namebis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID158441876
Molecular FormulaC67H79F9N18O
Molecular Weight1323.48 g/mol
Exact Mass1322.65
IUPAC Namebis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C4COC4)CC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12
InChIInChI=1S/C25H33F3N6O.2C21H23F3N6/c1-14(2)34-22(10-21(31-34)15-7-20(25(26,27)28)24(29)30-11-15)23-18-8-16(9-19(18)23)32-3-5-33(6-4-32)17-12-35-13-17;2*1-11(2)30-18(19-14-6-13(7-15(14)19)29-4-3-26-10-29)8-17(28-30)12-5-16(21(22,23)24)20(25)27-9-12/h7,10-11,14,16-19,23H,3-6,8-9,12-13H2,1-2H3,(H2,29,30);2*3-5,8-11,13-15,19H,6-7H2,1-2H3,(H2,25,27)/t16?,18-,19+,23?;2*13?,14-,15+,19?
InChIKeyHCXOIYRJKHBMQI-FGEOBLJKSA-N
XLogP13.01
TPSA221.54 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.48
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

2-[3-[4-[2-(3,3-difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]-1-(1H-pyrazol-5-ylmethyl)pyrrolidin-2-yl]cyclopentyl]-6-[1-(oxetan-3-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 123924452
1-[6-[[1-[5-[[7-[4-(4-chloro-1-methylimidazol-2-yl)phenyl]-1-(2-propan-2-yl-3-pyridinyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-2-propan-2-yl-3-pyridinyl]-7-[4-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-3-yl]methyl]-2-propan-2-yl-3-pyridinyl]-3,5-dimethyl-7-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 154970495
9-[[4-[4-(Azetidin-1-yl)-1-methylimidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;bis(9-[[4-(3,5-dimethylpyrazol-1-yl)cyclohexyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one);methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 157096663
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;3-[2-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]butane-1,4-diamine;N'-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]propane-1,3-diamine
CID 157415743
1-[(1S,5R)-6-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylpyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]pyrrolidin-2-one;5-[5-[(1S,5R)-3-(3-fluoroazetidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine;4-[(1S,5R)-6-[1-propan-2-yl-3-[1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-5-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 157532472
bis(5-[5-[(1R,5S)-3-[methyl(oxetan-3-yl)amino]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1R,5S)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 157582409
1-[(1R,5S)-6-[4-(6-amino-5-methyl-3-pyridinyl)-2-(cyclopropylmethyl)imidazol-1-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;1-[(1S,5R)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone;tris(5-[1-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]-3-methylpyridin-2-amine);5-[1-[(1S,5R)-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]-3-methylpyridin-2-amine;5-[1-[(1R,5S)-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]-3-methylpyridin-2-amine
CID 157766882
(1R,5S)-3-ethyl-6-[2-ethyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-6-[2-ethyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexane;(1R,5S)-3-(2-fluoroethyl)-6-[2-(2-methylpropyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-azabicyclo[3.1.0]hexane;(1R,5S)-3-(2-fluoroethyl)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-pentan-3-ylimidazol-1-yl]-3-azabicyclo[3.1.0]hexane;tris(4-[(1S,5R)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]morpholine)
CID 158051648
1-(Cyclopropylmethyl)-4,5-dimethylimidazole;1-(cyclopropylmethyl)-4,5-dimethylpyrazole;4,5-dimethyl-1-(2-methylpropyl)imidazole;4,5-dimethyl-1-propan-2-ylimidazole;2,3-dimethylpyrazine;2,3-dimethylpyridine;3,4-dimethylpyridine;4,5-dimethylpyrimidine;4,5-dimethyl-1-(2,2,2-trifluoroethyl)imidazole;4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole;1,4,5-trimethylimidazole
CID 158182231
(1R,5S)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane;(1S,5R)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-(2-fluoroethyl)-3-azabicyclo[3.1.0]hexane;(1R,5S)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-(2-methoxyethyl)-3-azabicyclo[3.1.0]hexane;(1R,5S)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane;(1R,5S)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane;(1R,5S)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane;3-methyl-5-[1-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-2-propan-2-ylimidazol-4-yl]pyridin-2-amine
CID 158377317
bis(1-[(1S,5R)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-4-(2-fluoroethyl)piperazine);bis(1-[(1S,5R)-6-[2-(cyclopropylmethyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-4-methylpiperazine);1-(2-fluoroethyl)-4-[(1R,5S)-6-[2-(2-methylpropyl)-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]piperazine;methane;4-[(1S,5R)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1-propan-2-ylimidazol-2-yl]-3-bicyclo[3.1.0]hexanyl]morpholine
CID 158617093
bis((3S)-4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-3-methylmorpholine);bis(4-[(1S,5R)-6-[2-cyclopropyl-4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane);bis(5-[2-cyclopropyl-1-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]imidazol-4-yl]-3-methylpyridin-2-amine);4-[(1R,5S)-6-[4-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-propan-2-ylimidazol-1-yl]-3-bicyclo[3.1.0]hexanyl]-1,4-oxazepane
CID 158640223

Frequently Asked Questions

What is the IUPAC name of bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 158441876) is bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C4COC4)CC3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12.CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(n3ccnc3)C[C@@H]12.
What is the InChIKey of bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is HCXOIYRJKHBMQI-FGEOBLJKSA-N. The full InChI is InChI=1S/C25H33F3N6O.2C21H23F3N6/c1-14(2)34-22(10-21(31-34)15-7-20(25(26,27)28)24(29)30-11-15)23-18-8-16(9-19(18)23)32-3-5-33(6-4-32)17-12-35-13-17;2*1-11(2)30-18(19-14-6-13(7-15(14)19)29-4-3-26-10-29)8-17(28-30)12-5-16(21(22,23)24)20(25)27-9-12/h7,10-11,14,16-19,23H,3-6,8-9,12-13H2,1-2H3,(H2,29,30);2*3-5,8-11,13-15,19H,6-7H2,1-2H3,(H2,25,27)/t16?,18-,19+,23?;2*13?,14-,15+,19?.
What are the key properties of bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 1323.48 g/mol, XLogP of 13.01, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[5-[(1R,5S)-3-imidazol-1-yl-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine);5-[5-[(1S,5R)-3-[4-(oxetan-3-yl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158441876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).