2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H24ClF3N2O3 — CID 78036897

IUPAC2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)c(F)c2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H24ClF3N2O3/c1-14-22(24(26(34)35)36-27(2,3)4)23(16-6-7-18(28)20(30)12-16)17-9-10-33(25(17)32-14)13-15-5-8-19(29)21(31)11-15/h5-12,24H,13H2,1-4H3,(H,34,35)
InChIKeyZOXZSAAWFSBBMJ-UHFFFAOYSA-N
MW516.95 g/mol
LogP7.07
Rot. Bonds6

About 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78036897) has the molecular formula C27H24ClF3N2O3 and a molecular weight of 516.95 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78036897
Molecular FormulaC27H24ClF3N2O3
Molecular Weight516.95 g/mol
Exact Mass516.14
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)c(F)c2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H24ClF3N2O3/c1-14-22(24(26(34)35)36-27(2,3)4)23(16-6-7-18(28)20(30)12-16)17-9-10-33(25(17)32-14)13-15-5-8-19(29)21(31)11-15/h5-12,24H,13H2,1-4H3,(H,34,35)
InChIKeyZOXZSAAWFSBBMJ-UHFFFAOYSA-N
XLogP7.07
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[1-[(4-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573244
US10065953, Example 4
CID 118909572
Pirmitegravir
CID 142435949
(2S)-2-tert-butoxy-2-[4-(4-chlorophenyl)-6-(1,7-dimethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridyl]acetic acid
CID 129907802
2-[1-[1-(4-Chlorophenyl)ethyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11638467
US10065953, Example 17
CID 118903016
US10065953, Example 14
CID 118903052
US10065953, Example 5
CID 118909493
US10065953, Example 3
CID 118909502
US10065953, Example 6
CID 118909503
(4-Chloro-phenyl)-[4-(7-methyl-2-propyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenoxy]-acetic acid
CID 15287884
2-Tert-butoxy-2-[1-[(4-fluorophenyl)methyl]-6-methyl-4-(p-tolyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 68295463

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78036897) is 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)c(F)c2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZOXZSAAWFSBBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O3/c1-14-22(24(26(34)35)36-27(2,3)4)23(16-6-7-18(28)20(30)12-16)17-9-10-33(25(17)32-14)13-15-5-8-19(29)21(31)11-15/h5-12,24H,13H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 516.95 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 78036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).