3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid

C29H22ClN5O4 — CID 159899552

IUPAC3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CCC1)cn2-c1ncccc1C#N
InChIInChI=1S/C29H22ClN5O4/c1-15-25(16(2)39-34-15)19-9-21-22(14-35(28(21)33-13-19)27-17(12-31)5-4-8-32-27)26-23(30)10-18(29(36)37)11-24(26)38-20-6-3-7-20/h4-5,8-11,13-14,20H,3,6-7H2,1-2H3,(H,36,37)
InChIKeyNVTWGIFKBOJNEU-UHFFFAOYSA-N
MW539.98 g/mol
LogP6.51
Rot. Bonds6

About 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid

3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid (PubChem CID 159899552) has the molecular formula C29H22ClN5O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid
PubChem CID159899552
Molecular FormulaC29H22ClN5O4
Molecular Weight539.98 g/mol
Exact Mass539.14
IUPAC Name3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CCC1)cn2-c1ncccc1C#N
InChIInChI=1S/C29H22ClN5O4/c1-15-25(16(2)39-34-15)19-9-21-22(14-35(28(21)33-13-19)27-17(12-31)5-4-8-32-27)26-23(30)10-18(29(36)37)11-24(26)38-20-6-3-7-20/h4-5,8-11,13-14,20H,3,6-7H2,1-2H3,(H,36,37)
InChIKeyNVTWGIFKBOJNEU-UHFFFAOYSA-N
XLogP6.51
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid with MolForge

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Related Compounds

4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-propan-2-yloxybenzoic acid
CID 161499794
4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 161252516
3-chloro-5-cyclopropyloxy-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159913327
4-[1-[2-(azetidin-1-yl)pyrimidin-5-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3-chloro-5-(2,2-difluoroethoxy)benzoic acid
CID 157445356
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
CID 159665306
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
CID 166784124
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
CID 159533614
3-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 159415791
4-[1-(dicyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylic acid
CID 160526994
4-[3-(cyclobutylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
CID 158302135
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dipyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-3-yl]benzonitrile
CID 160895065
methyl 4-[1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-2,2-dimethylbut-3-ynoate
CID 155195262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid?
The IUPAC name of 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid (CID 159899552) is 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid?
The canonical SMILES for 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1c(Cl)cc(C(=O)O)cc1OC1CCC1)cn2-c1ncccc1C#N.
What is the InChIKey of 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid?
The InChIKey is NVTWGIFKBOJNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O4/c1-15-25(16(2)39-34-15)19-9-21-22(14-35(28(21)33-13-19)27-17(12-31)5-4-8-32-27)26-23(30)10-18(29(36)37)11-24(26)38-20-6-3-7-20/h4-5,8-11,13-14,20H,3,6-7H2,1-2H3,(H,36,37).
What are the key properties of 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid?
3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid has a molecular weight of 539.98 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-cyano-2-pyridinyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-cyclobutyloxybenzoic acid is sourced from PubChem (CID 159899552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).