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

C29H30F2N2O4 — CID 71209321

About (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209321) has the molecular formula C29H30F2N2O4 and a molecular weight of 508.57 g/mol. Its IUPAC name is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71209321
• Molecular Formula: C29H30F2N2O4
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)c(F)c2)cc1C
• InChI: InChI=1S/C29H30F2N2O4/c1-16-13-19(8-10-23(16)36-6)25-20-11-12-33(15-18-7-9-21(30)22(31)14-18)27(20)32-17(2)24(25)26(28(34)35)37-29(3,4)5/h7-14,26H,15H2,1-6H3,(H,34,35)/t26-/m0/s1
• InChIKey: PHFXWYXCCMKIRU-SANMLTNESA-N
• XLogP: 6.60
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209321) is (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2ccc(F)c(F)c2)cc1C.

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

The InChIKey is PHFXWYXCCMKIRU-SANMLTNESA-N. The full InChI is InChI=1S/C29H30F2N2O4/c1-16-13-19(8-10-23(16)36-6)25-20-11-12-33(15-18-7-9-21(30)22(31)14-18)27(20)32-17(2)24(25)26(28(34)35)37-29(3,4)5/h7-14,26H,15H2,1-6H3,(H,34,35)/t26-/m0/s1.

What are the key properties of (2S)-2-[1-[(3,4-difluorophenyl)methyl]-4-(4-methoxy-3-methylphenyl)-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-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 508.57 g/mol, XLogP of 6.60, 7 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]-4-(4-methoxy-3-methylphenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).