2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H32ClFN2O4 — CID 71209397

IUPAC2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(F)c(Cn2ccc3c(-c4ccc5c(c4)CCCO5)c(C(OC(C)(C)C)C(=O)O)c(C)nc32)c1Cl
InChIInChI=1S/C31H32ClFN2O4/c1-17-8-10-23(33)22(27(17)32)16-35-13-12-21-26(20-9-11-24-19(15-20)7-6-14-38-24)25(18(2)34-29(21)35)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)
InChIKeyMIBOKUSMNRFKMF-UHFFFAOYSA-N
MW551.06 g/mol
LogP7.43
Rot. Bonds6

About 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209397) has the molecular formula C31H32ClFN2O4 and a molecular weight of 551.06 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209397
Molecular FormulaC31H32ClFN2O4
Molecular Weight551.06 g/mol
Exact Mass550.20
IUPAC Name2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(F)c(Cn2ccc3c(-c4ccc5c(c4)CCCO5)c(C(OC(C)(C)C)C(=O)O)c(C)nc32)c1Cl
InChIInChI=1S/C31H32ClFN2O4/c1-17-8-10-23(33)22(27(17)32)16-35-13-12-21-26(20-9-11-24-19(15-20)7-6-14-38-24)25(18(2)34-29(21)35)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)
InChIKeyMIBOKUSMNRFKMF-UHFFFAOYSA-N
XLogP7.43
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.06
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209397) is 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(F)c(Cn2ccc3c(-c4ccc5c(c4)CCCO5)c(C(OC(C)(C)C)C(=O)O)c(C)nc32)c1Cl.
What is the InChIKey of 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MIBOKUSMNRFKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN2O4/c1-17-8-10-23(33)22(27(17)32)16-35-13-12-21-26(20-9-11-24-19(15-20)7-6-14-38-24)25(18(2)34-29(21)35)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37).
What are the key properties of 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 551.06 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-(3,4-dihydro-2H-chromen-6-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).