2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C113H121ClF4N14O11 — CID 161366707

IUPAC2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(CC3CCC(C)(F)CC3)c2c1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C29H32FN5O2.C29H32FN3O3.C28H30FN3O3.C27H27ClFN3O3/c1-17-26(18(2)37-34-17)21-12-25-27(32-14-21)23(16-35(25)15-19-8-10-29(3,30)11-9-19)20-4-7-24(31-13-20)28(36)33-22-5-6-22;1-5-35-28(34)22-8-6-21(7-9-22)24-17-33(16-20-10-12-29(4,30)13-11-20)25-14-23(15-31-27(24)25)26-18(2)32-36-19(26)3;1-17-25(18(2)35-31-17)22-13-24-26(30-14-22)23(20-5-7-21(8-6-20)27(33)34-4)16-32(24)15-19-9-11-28(3,29)12-10-19;1-15-24(16(2)35-31-15)19-11-23-25(30-12-19)21(18-4-5-20(26(33)34)22(28)10-18)14-32(23)13-17-6-8-27(3,29)9-7-17/h4,7,12-14,16,19,22H,5-6,8-11,15H2,1-3H3,(H,33,36);6-9,14-15,17,20H,5,10-13,16H2,1-4H3;5-8,13-14,16,19H,9-12,15H2,1-4H3;4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34)/i;;15D2;
InChIKeyVPXIVCRHESXMNF-LMNNOTEBSA-N
MW1964.76 g/mol
LogP27.18
Rot. Bonds22

About 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 161366707) has the molecular formula C113H121ClF4N14O11 and a molecular weight of 1964.76 g/mol. Its IUPAC name is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

Compound Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
PubChem CID161366707
Molecular FormulaC113H121ClF4N14O11
Molecular Weight1964.76 g/mol
Exact Mass1962.91
IUPAC Name2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(CC3CCC(C)(F)CC3)c2c1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21
InChIInChI=1S/C29H32FN5O2.C29H32FN3O3.C28H30FN3O3.C27H27ClFN3O3/c1-17-26(18(2)37-34-17)21-12-25-27(32-14-21)23(16-35(25)15-19-8-10-29(3,30)11-9-19)20-4-7-24(31-13-20)28(36)33-22-5-6-22;1-5-35-28(34)22-8-6-21(7-9-22)24-17-33(16-20-10-12-29(4,30)13-11-20)25-14-23(15-31-27(24)25)26-18(2)32-36-19(26)3;1-17-25(18(2)35-31-17)22-13-24-26(30-14-22)23(20-5-7-21(8-6-20)27(33)34-4)16-32(24)15-19-9-11-28(3,29)12-10-19;1-15-24(16(2)35-31-15)19-11-23-25(30-12-19)21(18-4-5-20(26(33)34)22(28)10-18)14-32(23)13-17-6-8-27(3,29)9-7-17/h4,7,12-14,16,19,22H,5-6,8-11,15H2,1-3H3,(H,33,36);6-9,14-15,17,20H,5,10-13,16H2,1-4H3;5-8,13-14,16,19H,9-12,15H2,1-4H3;4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34)/i;;15D2;
InChIKeyVPXIVCRHESXMNF-LMNNOTEBSA-N
XLogP27.18
TPSA307.29 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.76
LogP ≤ 527.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The IUPAC name of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 161366707) is 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.
What is the SMILES notation for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The canonical SMILES for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is CCOC(=O)c1ccc(-c2cn(CC3CCC(C)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)NC4CC4)nc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn(CC3CCC(C)(F)CC3)c2c1.[2H]C([2H])(C1CCC(C)(F)CC1)n1cc(-c2ccc(C(=O)OC)cc2)c2ncc(-c3c(C)noc3C)cc21.
What is the InChIKey of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
The InChIKey is VPXIVCRHESXMNF-LMNNOTEBSA-N. The full InChI is InChI=1S/C29H32FN5O2.C29H32FN3O3.C28H30FN3O3.C27H27ClFN3O3/c1-17-26(18(2)37-34-17)21-12-25-27(32-14-21)23(16-35(25)15-19-8-10-29(3,30)11-9-19)20-4-7-24(31-13-20)28(36)33-22-5-6-22;1-5-35-28(34)22-8-6-21(7-9-22)24-17-33(16-20-10-12-29(4,30)13-11-20)25-14-23(15-31-27(24)25)26-18(2)32-36-19(26)3;1-17-25(18(2)35-31-17)22-13-24-26(30-14-22)23(20-5-7-21(8-6-20)27(33)34-4)16-32(24)15-19-9-11-28(3,29)12-10-19;1-15-24(16(2)35-31-15)19-11-23-25(30-12-19)21(18-4-5-20(26(33)34)22(28)10-18)14-32(23)13-17-6-8-27(3,29)9-7-17/h4,7,12-14,16,19,22H,5-6,8-11,15H2,1-3H3,(H,33,36);6-9,14-15,17,20H,5,10-13,16H2,1-4H3;5-8,13-14,16,19H,9-12,15H2,1-4H3;4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34)/i;;15D2;.
What are the key properties of 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 1964.76 g/mol, XLogP of 27.18, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;N-cyclopropyl-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxamide;ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate;methyl 4-[1-[dideuterio-(4-fluoro-4-methylcyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 161366707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).