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

C29H26ClF3N4O6 — CID 135211517

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

4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (PubChem CID 135211517) has the molecular formula C29H26ClF3N4O6 and a molecular weight of 619.00 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
• PubChem CID: 135211517
• Molecular Formula: C29H26ClF3N4O6
• Molecular Weight: 619.00 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid
• SMILES: COCCC(C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2-c2cnn(CC(F)(F)F)c2)cc1=O
• InChI: InChI=1S/C29H26ClF3N4O6/c1-42-10-9-24(27(39)35-20-6-3-17(4-7-20)28(40)41)37-15-25(43-2)23(12-26(37)38)22-11-19(30)5-8-21(22)18-13-34-36(14-18)16-29(31,32)33/h3-8,11-15,24H,9-10,16H2,1-2H3,(H,35,39)(H,40,41)
• InChIKey: RUCWELAAUNKPGR-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid (CID 135211517) is 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid.

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

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

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

The InChIKey is RUCWELAAUNKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O6/c1-42-10-9-24(27(39)35-20-6-3-17(4-7-20)28(40)41)37-15-25(43-2)23(12-26(37)38)22-11-19(30)5-8-21(22)18-13-34-36(14-18)16-29(31,32)33/h3-8,11-15,24H,9-10,16H2,1-2H3,(H,35,39)(H,40,41).

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

4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid has a molecular weight of 619.00 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]benzoic acid is sourced from PubChem (CID 135211517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).