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

C17H14F2N2O2 — CID 11674088

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N2O2/c1-10-13(8-16(22)23)12-3-2-6-20-17(12)21(10)9-11-4-5-14(18)15(19)7-11/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyMZHCSEISIHBECY-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.30
Rot. Bonds4

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

2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 11674088) has the molecular formula C17H14F2N2O2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID11674088
Molecular FormulaC17H14F2N2O2
Molecular Weight316.31 g/mol
Exact Mass316.10
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cccnc2n1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H14F2N2O2/c1-10-13(8-16(22)23)12-3-2-6-20-17(12)21(10)9-11-4-5-14(18)15(19)7-11/h2-7H,8-9H2,1H3,(H,22,23)
InChIKeyMZHCSEISIHBECY-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 11674088) is 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is MZHCSEISIHBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2/c1-10-13(8-16(22)23)12-3-2-6-20-17(12)21(10)9-11-4-5-14(18)15(19)7-11/h2-7H,8-9H2,1H3,(H,22,23).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 316.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 11674088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).