4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

C114H127F2N13O9 — CID 158582922

IUPAC4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C#N)cc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCCCC3)c2c1.[2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(C)(F)CC3)c2c1
InChIInChI=1S/C30H33FN4O.C29H35N3O.C28H31N3O4.C27H28FN3O3/c1-19-27(20(2)36-34-19)23-14-26-28(33-15-23)25(22-6-8-24(9-7-22)29(3,4)18-32)17-35(26)16-21-10-12-30(5,31)13-11-21;1-19-27(20(2)33-31-19)23-15-26-28(30-16-23)25(18-32(26)17-21-9-7-6-8-10-21)22-11-13-24(14-12-22)29(3,4)5;1-17-26(18(2)35-30-17)21-12-24-27(29-14-21)23(16-31(24)15-19-8-6-5-7-9-19)20-10-11-22(28(32)34-4)25(13-20)33-3;1-16-24(17(2)34-30-16)21-12-23-25(29-13-21)22(19-4-6-20(7-5-19)26(32)33)15-31(23)14-18-8-10-27(3,28)11-9-18/h6-9,14-15,17,21H,10-13,16H2,1-5H3;11-16,18,21H,6-10,17H2,1-5H3;10-14,16,19H,5-9,15H2,1-4H3;4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,32,33)/i;;;1D3,2D3
InChIKeyHTLXDUUXHFOUNN-FEEBHIPOSA-N
MW1867.38 g/mol
LogP28.49
Rot. Bonds22

About 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (PubChem CID 158582922) has the molecular formula C114H127F2N13O9 and a molecular weight of 1867.38 g/mol. Its IUPAC name is 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.

Molecular Properties

Compound Name4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
PubChem CID158582922
Molecular FormulaC114H127F2N13O9
Molecular Weight1867.38 g/mol
Exact Mass1866.02
IUPAC Name4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C#N)cc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCCCC3)c2c1.[2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(C)(F)CC3)c2c1
InChIInChI=1S/C30H33FN4O.C29H35N3O.C28H31N3O4.C27H28FN3O3/c1-19-27(20(2)36-34-19)23-14-26-28(33-15-23)25(22-6-8-24(9-7-22)29(3,4)18-32)17-35(26)16-21-10-12-30(5,31)13-11-21;1-19-27(20(2)33-31-19)23-15-26-28(30-16-23)25(18-32(26)17-21-9-7-6-8-10-21)22-11-13-24(14-12-22)29(3,4)5;1-17-26(18(2)35-30-17)21-12-24-27(29-14-21)23(16-31(24)15-19-8-6-5-7-9-19)20-10-11-22(28(32)34-4)25(13-20)33-3;1-16-24(17(2)34-30-16)21-12-23-25(29-13-21)22(19-4-6-20(7-5-19)26(32)33)15-31(23)14-18-8-10-27(3,28)11-9-18/h6-9,14-15,17,21H,10-13,16H2,1-5H3;11-16,18,21H,6-10,17H2,1-5H3;10-14,16,19H,5-9,15H2,1-4H3;4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,32,33)/i;;;1D3,2D3
InChIKeyHTLXDUUXHFOUNN-FEEBHIPOSA-N
XLogP28.49
TPSA272.02 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001867.38
LogP ≤ 528.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The IUPAC name of 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (CID 158582922) is 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.
What is the SMILES notation for 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The canonical SMILES for 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is COC(=O)c1ccc(-c2cn(CC3CCCCC3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C#N)cc3)cn(CC3CCC(C)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C)cc3)cn(CC3CCCCC3)c2c1.[2H]C([2H])([2H])c1noc(C([2H])([2H])[2H])c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(CC3CCC(C)(F)CC3)c2c1.
What is the InChIKey of 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The InChIKey is HTLXDUUXHFOUNN-FEEBHIPOSA-N. The full InChI is InChI=1S/C30H33FN4O.C29H35N3O.C28H31N3O4.C27H28FN3O3/c1-19-27(20(2)36-34-19)23-14-26-28(33-15-23)25(22-6-8-24(9-7-22)29(3,4)18-32)17-35(26)16-21-10-12-30(5,31)13-11-21;1-19-27(20(2)33-31-19)23-15-26-28(30-16-23)25(18-32(26)17-21-9-7-6-8-10-21)22-11-13-24(14-12-22)29(3,4)5;1-17-26(18(2)35-30-17)21-12-24-27(29-14-21)23(16-31(24)15-19-8-6-5-7-9-19)20-10-11-22(28(32)34-4)25(13-20)33-3;1-16-24(17(2)34-30-16)21-12-23-25(29-13-21)22(19-4-6-20(7-5-19)26(32)33)15-31(23)14-18-8-10-27(3,28)11-9-18/h6-9,14-15,17,21H,10-13,16H2,1-5H3;11-16,18,21H,6-10,17H2,1-5H3;10-14,16,19H,5-9,15H2,1-4H3;4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,32,33)/i;;;1D3,2D3.
What are the key properties of 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate has a molecular weight of 1867.38 g/mol, XLogP of 28.49, 22 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3,5-bis(trideuteriomethyl)-1,2-oxazol-4-yl]-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid;4-[3-(4-tert-butylphenyl)-1-(cyclohexylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanenitrile;methyl 4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is sourced from PubChem (CID 158582922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).