4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid

C31H28ClN3O6 — CID 158121685

About 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid

4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (PubChem CID 158121685) has the molecular formula C31H28ClN3O6 and a molecular weight of 574.03 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
• PubChem CID: 158121685
• Molecular Formula: C31H28ClN3O6
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
• SMILES: COc1cn([C@@H](Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C31H28ClN3O6/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40)/t27-/m0/s1
• InChIKey: FRRJKVMQRFZXLY-MHZLTWQESA-N
• XLogP: 5.21
• TPSA: 120.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (CID 158121685) is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid.

What is the SMILES notation for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The canonical SMILES for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is COc1cn([C@@H](Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

What is the InChIKey of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

The InChIKey is FRRJKVMQRFZXLY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28ClN3O6/c1-18(36)24-10-7-21(32)14-25(24)26-16-30(38)34(17-29(26)41-2)27(15-22-11-12-35(33-22)23-8-9-23)28(37)13-19-3-5-20(6-4-19)31(39)40/h3-7,10-12,14,16-17,23,27H,8-9,13,15H2,1-2H3,(H,39,40)/t27-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?

4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid has a molecular weight of 574.03 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 158121685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).