(2S)-2-[1-[(2-chloro-4-fluorophenyl)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

C30H30ClFN2O4 — CID 71209186

About (2S)-2-[1-[(2-chloro-4-fluorophenyl)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

(2S)-2-[1-[(2-chloro-4-fluorophenyl)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 71209186) has the molecular formula C30H30ClFN2O4 and a molecular weight of 537.03 g/mol. Its IUPAC name is (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 Name: (2S)-2-[1-[(2-chloro-4-fluorophenyl)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: 71209186
• Molecular Formula: C30H30ClFN2O4
• Molecular Weight: 537.03 g/mol
• Exact Mass: 536.19
• IUPAC Name: (2S)-2-[1-[(2-chloro-4-fluorophenyl)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
• SMILES: Cc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H30ClFN2O4/c1-17-25(27(29(35)36)38-30(2,3)4)26(19-8-10-24-18(14-19)6-5-13-37-24)22-11-12-34(28(22)33-17)16-20-7-9-21(32)15-23(20)31/h7-12,14-15,27H,5-6,13,16H2,1-4H3,(H,35,36)/t27-/m0/s1
• InChIKey: MESOMZKFMKZMOS-MHZLTWQESA-N
• XLogP: 7.12
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 71209186) is (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 Cc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 MESOMZKFMKZMOS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30ClFN2O4/c1-17-25(27(29(35)36)38-30(2,3)4)26(19-8-10-24-18(14-19)6-5-13-37-24)22-11-12-34(28(22)33-17)16-20-7-9-21(32)15-23(20)31/h7-12,14-15,27H,5-6,13,16H2,1-4H3,(H,35,36)/t27-/m0/s1.

What are the key properties of (2S)-2-[1-[(2-chloro-4-fluorophenyl)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?

(2S)-2-[1-[(2-chloro-4-fluorophenyl)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 537.03 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[(2-chloro-4-fluorophenyl)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 71209186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).