4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

C28H25ClF2N4O6 — CID 135205723

About 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid

4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135205723) has the molecular formula C28H25ClF2N4O6 and a molecular weight of 586.98 g/mol. Its IUPAC name is 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
• PubChem CID: 135205723
• Molecular Formula: C28H25ClF2N4O6
• Molecular Weight: 586.98 g/mol
• Exact Mass: 586.14
• IUPAC Name: 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
• SMILES: COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O
• InChI: InChI=1S/C28H25ClF2N4O6/c1-40-10-9-23(26(37)33-19-6-3-16(4-7-19)27(38)39)34-15-24(41-2)22(12-25(34)36)21-11-18(29)5-8-20(21)17-13-32-35(14-17)28(30)31/h3-8,11-15,23,28H,9-10H2,1-2H3,(H,33,37)(H,38,39)/t23-/m0/s1
• InChIKey: KPDQGYYQHYCMAC-QHCPKHFHSA-N
• XLogP: 5.35
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.98
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135205723) is 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(C(F)F)c2)cc1=O.

What is the InChIKey of 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?

The InChIKey is KPDQGYYQHYCMAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25ClF2N4O6/c1-40-10-9-23(26(37)33-19-6-3-16(4-7-19)27(38)39)34-15-24(41-2)22(12-25(34)36)21-11-18(29)5-8-20(21)17-13-32-35(14-17)28(30)31/h3-8,11-15,23,28H,9-10H2,1-2H3,(H,33,37)(H,38,39)/t23-/m0/s1.

What are the key properties of 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid?

4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 586.98 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135205723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).