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

C23H17ClF2N2O2 — CID 126659575

IUPAC2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C23H17ClF2N2O2/c1-13-18(11-21(29)30)22(15-3-5-16(24)6-4-15)17-8-9-28(23(17)27-13)12-14-2-7-19(25)20(26)10-14/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyRWJCFGAAGWCVTR-UHFFFAOYSA-N
MW426.85 g/mol
LogP5.62
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 126659575) has the molecular formula C23H17ClF2N2O2 and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID126659575
Molecular FormulaC23H17ClF2N2O2
Molecular Weight426.85 g/mol
Exact Mass426.09
IUPAC Name2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c1CC(=O)O
InChIInChI=1S/C23H17ClF2N2O2/c1-13-18(11-21(29)30)22(15-3-5-16(24)6-4-15)17-8-9-28(23(17)27-13)12-14-2-7-19(25)20(26)10-14/h2-10H,11-12H2,1H3,(H,29,30)
InChIKeyRWJCFGAAGWCVTR-UHFFFAOYSA-N
XLogP5.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 126659575) is 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]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]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc(Cl)cc2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is RWJCFGAAGWCVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2/c1-13-18(11-21(29)30)22(15-3-5-16(24)6-4-15)17-8-9-28(23(17)27-13)12-14-2-7-19(25)20(26)10-14/h2-10H,11-12H2,1H3,(H,29,30).
What are the key properties of 2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[4-(4-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 426.85 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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]acetic acid is sourced from PubChem (CID 126659575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).