(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H34F2N2O3 — CID 71209242

About (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209242) has the molecular formula C29H34F2N2O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[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]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209242
• Molecular Formula: C29H34F2N2O3
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.25
• IUPAC Name: (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H34F2N2O3/c1-17-23(25(27(34)35)36-28(2,3)4)24(19-9-12-29(5,6)13-10-19)20-11-14-33(26(20)32-17)16-18-7-8-21(30)22(31)15-18/h7-9,11,14-15,25H,10,12-13,16H2,1-6H3,(H,34,35)/t25-/m0/s1
• InChIKey: PDEVZVCVAWYXCZ-VWLOTQADSA-N
• XLogP: 7.21
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[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]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209242) is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[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]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[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]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(C2=CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is PDEVZVCVAWYXCZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F2N2O3/c1-17-23(25(27(34)35)36-28(2,3)4)24(19-9-12-29(5,6)13-10-19)20-11-14-33(26(20)32-17)16-18-7-8-21(30)22(31)15-18/h7-9,11,14-15,25H,10,12-13,16H2,1-6H3,(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 496.60 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4,4-dimethylcyclohexen-1-yl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).