3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C126H146F8N26O5 — CID 160949508

IUPAC3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C(F)(F)F)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(C)c2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CC)c2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CCC#N)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C26H29FN6O.C25H27F4N5O.3C25H30FN5O/c1-17-24(18(2)34-31-17)20-11-23-25(29-12-20)22(21-13-30-33(15-21)10-4-9-28)16-32(23)14-19-5-7-26(3,27)8-6-19;1-14-21(15(2)35-32-14)17-9-20-22(30-10-17)18(19-12-33(4)31-23(19)25(27,28)29)13-34(20)11-16-5-7-24(3,26)8-6-16;1-15-23(17(3)32-29-15)19-10-22-24(27-11-19)21(20-12-28-30(5)16(20)2)14-31(22)13-18-6-8-25(4,26)9-7-18;1-15-20(13-30(5)28-15)21-14-31(12-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3;1-5-31-14-20(12-28-31)21-15-30(13-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3/h11-13,15-16,19H,4-8,10,14H2,1-3H3;9-10,12-13,16H,5-8,11H2,1-4H3;10-12,14,18H,6-9,13H2,1-5H3;10-11,13-14,18H,6-9,12H2,1-5H3;10-12,14-15,18H,5-9,13H2,1-4H3/i14D2;11D2;13D2;12D2;13D2
InChIKeySVOKJZNKGBKILT-KSMGGHJFSA-N
MW2266.78 g/mol
LogP30.63
Rot. Bonds23

About 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 160949508) has the molecular formula C126H146F8N26O5 and a molecular weight of 2266.78 g/mol. Its IUPAC name is 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID160949508
Molecular FormulaC126H146F8N26O5
Molecular Weight2266.78 g/mol
Exact Mass2265.25
IUPAC Name3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILES[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C(F)(F)F)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(C)c2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CC)c2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CCC#N)c2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C26H29FN6O.C25H27F4N5O.3C25H30FN5O/c1-17-24(18(2)34-31-17)20-11-23-25(29-12-20)22(21-13-30-33(15-21)10-4-9-28)16-32(23)14-19-5-7-26(3,27)8-6-19;1-14-21(15(2)35-32-14)17-9-20-22(30-10-17)18(19-12-33(4)31-23(19)25(27,28)29)13-34(20)11-16-5-7-24(3,26)8-6-16;1-15-23(17(3)32-29-15)19-10-22-24(27-11-19)21(20-12-28-30(5)16(20)2)14-31(22)13-18-6-8-25(4,26)9-7-18;1-15-20(13-30(5)28-15)21-14-31(12-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3;1-5-31-14-20(12-28-31)21-15-30(13-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3/h11-13,15-16,19H,4-8,10,14H2,1-3H3;9-10,12-13,16H,5-8,11H2,1-4H3;10-12,14,18H,6-9,13H2,1-5H3;10-11,13-14,18H,6-9,12H2,1-5H3;10-12,14-15,18H,5-9,13H2,1-4H3/i14D2;11D2;13D2;12D2;13D2
InChIKeySVOKJZNKGBKILT-KSMGGHJFSA-N
XLogP30.63
TPSA332.14 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002266.78
LogP ≤ 530.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90448949
4-[1-[(1-Fluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90448951
4-[1-[(4,4-Difluorocyclohexyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 90448974
(4,4-Difluorocyclohexyl)-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methanone
CID 90449009
4-[1-(2-Fluoro-1-phenyl-ethyl)-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628221
4-[1-[(2,6-Difluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628245
4-[3-[1-(Difluoromethyl)pyrazol-4-yl]-1-(1-phenylethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628254
3,5-Dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 117628260
4-[3-[1-(Difluoromethyl)pyrazol-4-yl]-1-[(2-fluorophenyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628275
4-[1-[(3,3-Difluorocyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628280
3,5-Dimethyl-4-[1-(1-phenyl-ethyl)-3-[1-(2,2,2-trifluoro-ethyl)pyrazol-4-yl]pyrrolo [3,2-b]pyridin-6-yl] isoxazole
CID 117628326
4-[1-[(2-Fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 117628407

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 160949508) is 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is [2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C(F)(F)F)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cn(C)nc2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(C)c2C)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CC)c2)c2ncc(-c3c(C)noc3C)cc21.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2cnn(CCC#N)c2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is SVOKJZNKGBKILT-KSMGGHJFSA-N. The full InChI is InChI=1S/C26H29FN6O.C25H27F4N5O.3C25H30FN5O/c1-17-24(18(2)34-31-17)20-11-23-25(29-12-20)22(21-13-30-33(15-21)10-4-9-28)16-32(23)14-19-5-7-26(3,27)8-6-19;1-14-21(15(2)35-32-14)17-9-20-22(30-10-17)18(19-12-33(4)31-23(19)25(27,28)29)13-34(20)11-16-5-7-24(3,26)8-6-16;1-15-23(17(3)32-29-15)19-10-22-24(27-11-19)21(20-12-28-30(5)16(20)2)14-31(22)13-18-6-8-25(4,26)9-7-18;1-15-20(13-30(5)28-15)21-14-31(12-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3;1-5-31-14-20(12-28-31)21-15-30(13-18-6-8-25(4,26)9-7-18)22-10-19(11-27-24(21)22)23-16(2)29-32-17(23)3/h11-13,15-16,19H,4-8,10,14H2,1-3H3;9-10,12-13,16H,5-8,11H2,1-4H3;10-12,14,18H,6-9,13H2,1-5H3;10-11,13-14,18H,6-9,12H2,1-5H3;10-12,14-15,18H,5-9,13H2,1-4H3/i14D2;11D2;13D2;12D2;13D2.
What are the key properties of 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 2266.78 g/mol, XLogP of 30.63, 23 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]propanenitrile;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1,5-dimethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-(1-ethylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 160949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).