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

C27H25ClF2N2O3 — CID 78036895

IUPAC2-[4-(4-chlorophenyl)-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)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(17-6-8-18(28)9-7-17)19-11-12-32(25(19)31-15)14-16-5-10-20(29)21(30)13-16/h5-13,24H,14H2,1-4H3,(H,33,34)
InChIKeyGRPNRAUWPFETEO-UHFFFAOYSA-N
MW498.96 g/mol
LogP6.93
Rot. Bonds6

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

2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 78036895) has the molecular formula C27H25ClF2N2O3 and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-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-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID78036895
Molecular FormulaC27H25ClF2N2O3
Molecular Weight498.96 g/mol
Exact Mass498.15
IUPAC Name2-[4-(4-chlorophenyl)-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)cc2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(17-6-8-18(28)9-7-17)19-11-12-32(25(19)31-15)14-16-5-10-20(29)21(30)13-16/h5-13,24H,14H2,1-4H3,(H,33,34)
InChIKeyGRPNRAUWPFETEO-UHFFFAOYSA-N
XLogP6.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 78036895) is 2-[4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)cc2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GRPNRAUWPFETEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(17-6-8-18(28)9-7-17)19-11-12-32(25(19)31-15)14-16-5-10-20(29)21(30)13-16/h5-13,24H,14H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chlorophenyl)-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 498.96 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-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 78036895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).