2-[1-[(2,3-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 78038948

About 2-[1-[(2,3-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

2-[1-[(2,3-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 78038948) has the molecular formula C31H32F2N2O4 and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-[1-[(2,3-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: 2-[1-[(2,3-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: 78038948
• Molecular Formula: C31H32F2N2O4
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-[1-[(2,3-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
• SMILES: Cc1nc2c(ccn2Cc2cccc(F)c2F)c(-c2ccc3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H32F2N2O4/c1-17-20-9-7-15-38-24(20)12-11-21(17)26-22-13-14-35(16-19-8-6-10-23(32)27(19)33)29(22)34-18(2)25(26)28(30(36)37)39-31(3,4)5/h6,8,10-14,28H,7,9,15-16H2,1-5H3,(H,36,37)
• InChIKey: KFCLYLZFXCLUFB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-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 2-[1-[(2,3-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 78038948) is 2-[1-[(2,3-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 2-[1-[(2,3-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 2-[1-[(2,3-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(ccn2Cc2cccc(F)c2F)c(-c2ccc3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[1-[(2,3-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 KFCLYLZFXCLUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O4/c1-17-20-9-7-15-38-24(20)12-11-21(17)26-22-13-14-35(16-19-8-6-10-23(32)27(19)33)29(22)34-18(2)25(26)28(30(36)37)39-31(3,4)5/h6,8,10-14,28H,7,9,15-16H2,1-5H3,(H,36,37).

What are the key properties of 2-[1-[(2,3-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?

2-[1-[(2,3-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 2-[1-[(2,3-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 78038948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).