4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

C27H27F2N3O4 — CID 118059636

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H27F2N3O4/c1-15-24(16(2)36-31-15)19-10-22-25(30-12-19)21(18-4-5-20(26(33)34)23(11-18)35-3)14-32(22)13-17-6-8-27(28,29)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34)
InChIKeyXUYIRUIGZJLNAD-UHFFFAOYSA-N
MW495.53 g/mol
LogP6.51
Rot. Bonds6

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (PubChem CID 118059636) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
PubChem CID118059636
Molecular FormulaC27H27F2N3O4
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O
InChIInChI=1S/C27H27F2N3O4/c1-15-24(16(2)36-31-15)19-10-22-25(30-12-19)21(18-4-5-20(26(33)34)23(11-18)35-3)14-32(22)13-17-6-8-27(28,29)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34)
InChIKeyXUYIRUIGZJLNAD-UHFFFAOYSA-N
XLogP6.51
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid with MolForge

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Related Compounds

Plx-51107
CID 90448953
3-(dimethyl-1,2-oxazol-4-yl)-2-methoxy-9-[2-(trifluoromethoxy)phenyl]-7H,8H,9H-pyrrolo[2,3-c]1,5-naphthyridin-8-one
CID 75124304
6-[4-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-ethylindole-3-carboxylic acid
CID 162651386
6-[4-[[5-Cyclopropyl-3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 162653900
6-[4-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 162662073
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474
Methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 90426936
3,5-Dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 117628356
4-[1-[(4,4-Difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-isoxazole
CID 118059878
US10112941, Example 143
CID 118196659
US10112941, Example 145
CID 118201270
US10112941, Example 6
CID 137529508

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid (CID 118059636) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is COc1cc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)ccc1C(=O)O.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
The InChIKey is XUYIRUIGZJLNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-15-24(16(2)36-31-15)19-10-22-25(30-12-19)21(18-4-5-20(26(33)34)23(11-18)35-3)14-32(22)13-17-6-8-27(28,29)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3,(H,33,34).
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid?
4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid has a molecular weight of 495.53 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 118059636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).