(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H32F2N2O4 — CID 71209363

IUPAC(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1
InChIKeyFCHYUVWFDGOTFV-NDEPHWFRSA-N
MW534.60 g/mol
LogP6.91
Rot. Bonds6

About (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209363) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209363
Molecular FormulaC31H32F2N2O4
Molecular Weight534.60 g/mol
Exact Mass534.23
IUPAC Name(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1
InChIKeyFCHYUVWFDGOTFV-NDEPHWFRSA-N
XLogP6.91
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209363) is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(-c2ccc3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FCHYUVWFDGOTFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-17-20-7-6-14-38-25(20)11-9-21(17)27-22-12-13-35(16-19-8-10-23(32)24(33)15-19)29(22)34-18(2)26(27)28(30(36)37)39-31(3,4)5/h8-13,15,28H,6-7,14,16H2,1-5H3,(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 534.60 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).