4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid

C27H31N5O4 — CID 161322780

IUPAC4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C27H31N5O4/c1-5-35-22-12-18(27(33)34)13-23(36-6-2)26(22)32-15-20(10-17-8-7-9-17)24-21(32)11-19(14-28-24)25-16(3)29-30-31(25)4/h11-15,17H,5-10H2,1-4H3,(H,33,34)
InChIKeyVKJDNGCZHKVDAO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.97
Rot. Bonds9

About 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid

4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid (PubChem CID 161322780) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
PubChem CID161322780
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)nnn3C)cc21
InChIInChI=1S/C27H31N5O4/c1-5-35-22-12-18(27(33)34)13-23(36-6-2)26(22)32-15-20(10-17-8-7-9-17)24-21(32)11-19(14-28-24)25-16(3)29-30-31(25)4/h11-15,17H,5-10H2,1-4H3,(H,33,34)
InChIKeyVKJDNGCZHKVDAO-UHFFFAOYSA-N
XLogP4.97
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The IUPAC name of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid (CID 161322780) is 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid.
What is the SMILES notation for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The canonical SMILES for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid is CCOc1cc(C(=O)O)cc(OCC)c1-n1cc(CC2CCC2)c2ncc(-c3c(C)nnn3C)cc21.
What is the InChIKey of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
The InChIKey is VKJDNGCZHKVDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-35-22-12-18(27(33)34)13-23(36-6-2)26(22)32-15-20(10-17-8-7-9-17)24-21(32)11-19(14-28-24)25-16(3)29-30-31(25)4/h11-15,17H,5-10H2,1-4H3,(H,33,34).
What are the key properties of 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid?
4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid has a molecular weight of 489.58 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclobutylmethyl)-6-(3,5-dimethyltriazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]-3,5-diethoxybenzoic acid is sourced from PubChem (CID 161322780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).