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

C27H24F2N2O3 — CID 126659724

IUPAC2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)C(C)(C)CO3)c1CC(=O)O
InChIInChI=1S/C27H24F2N2O3/c1-15-19(12-24(32)33)25(17-5-7-23-20(11-17)27(2,3)14-34-23)18-8-9-31(26(18)30-15)13-16-4-6-21(28)22(29)10-16/h4-11H,12-14H2,1-3H3,(H,32,33)
InChIKeyKUFRBFJEXSGYSS-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.64
Rot. Bonds5

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

2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (PubChem CID 126659724) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
PubChem CID126659724
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)C(C)(C)CO3)c1CC(=O)O
InChIInChI=1S/C27H24F2N2O3/c1-15-19(12-24(32)33)25(17-5-7-23-20(11-17)27(2,3)14-34-23)18-8-9-31(26(18)30-15)13-16-4-6-21(28)22(29)10-16/h4-11H,12-14H2,1-3H3,(H,32,33)
InChIKeyKUFRBFJEXSGYSS-UHFFFAOYSA-N
XLogP5.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid (CID 126659724) is 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2)C(C)(C)CO3)c1CC(=O)O.
What is the InChIKey of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
The InChIKey is KUFRBFJEXSGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-15-19(12-24(32)33)25(17-5-7-23-20(11-17)27(2,3)14-34-23)18-8-9-31(26(18)30-15)13-16-4-6-21(28)22(29)10-16/h4-11H,12-14H2,1-3H3,(H,32,33).
What are the key properties of 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid?
2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid has a molecular weight of 462.50 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-difluorophenyl)methyl]-4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126659724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).