4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid

C28H25ClN4O6 — CID 134323516

IUPAC4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCOc1cn([C@H](Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C28H25ClN4O6/c1-16(34)21-9-6-18(29)12-22(21)23-14-26(35)33(15-25(23)39-3)24(13-20-10-11-32(2)31-20)27(36)30-19-7-4-17(5-8-19)28(37)38/h4-12,14-15,24H,13H2,1-3H3,(H,30,36)(H,37,38)/t24-/m1/s1
InChIKeyYOFCOXZWLJEWFX-XMMPIXPASA-N
MW548.98 g/mol
LogP4.23
Rot. Bonds9

About 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid

4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 134323516) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
PubChem CID134323516
Molecular FormulaC28H25ClN4O6
Molecular Weight548.98 g/mol
Exact Mass548.15
IUPAC Name4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCOc1cn([C@H](Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C28H25ClN4O6/c1-16(34)21-9-6-18(29)12-22(21)23-14-26(35)33(15-25(23)39-3)24(13-20-10-11-32(2)31-20)27(36)30-19-7-4-17(5-8-19)28(37)38/h4-12,14-15,24H,13H2,1-3H3,(H,30,36)(H,37,38)/t24-/m1/s1
InChIKeyYOFCOXZWLJEWFX-XMMPIXPASA-N
XLogP4.23
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 134323516) is 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid is COc1cn([C@H](Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is YOFCOXZWLJEWFX-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-16(34)21-9-6-18(29)12-22(21)23-14-26(35)33(15-25(23)39-3)24(13-20-10-11-32(2)31-20)27(36)30-19-7-4-17(5-8-19)28(37)38/h4-12,14-15,24H,13H2,1-3H3,(H,30,36)(H,37,38)/t24-/m1/s1.
What are the key properties of 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 548.98 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).