4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid

C29H27ClN4O6 — CID 134323506

IUPAC4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C29H27ClN4O6/c1-4-25(35)21-10-7-18(30)13-22(21)23-15-27(36)34(16-26(23)40-3)24(14-20-11-12-33(2)32-20)28(37)31-19-8-5-17(6-9-19)29(38)39/h5-13,15-16,24H,4,14H2,1-3H3,(H,31,37)(H,38,39)
InChIKeyVJFQZSHBMWBFRA-UHFFFAOYSA-N
MW563.01 g/mol
LogP4.62
Rot. Bonds10

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

4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 134323506) has the molecular formula C29H27ClN4O6 and a molecular weight of 563.01 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
PubChem CID134323506
Molecular FormulaC29H27ClN4O6
Molecular Weight563.01 g/mol
Exact Mass562.16
IUPAC Name4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C29H27ClN4O6/c1-4-25(35)21-10-7-18(30)13-22(21)23-15-27(36)34(16-26(23)40-3)24(14-20-11-12-33(2)32-20)28(37)31-19-8-5-17(6-9-19)29(38)39/h5-13,15-16,24H,4,14H2,1-3H3,(H,31,37)(H,38,39)
InChIKeyVJFQZSHBMWBFRA-UHFFFAOYSA-N
XLogP4.62
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.01
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 134323506) is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is VJFQZSHBMWBFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O6/c1-4-25(35)21-10-7-18(30)13-22(21)23-15-27(36)34(16-26(23)40-3)24(14-20-11-12-33(2)32-20)28(37)31-19-8-5-17(6-9-19)29(38)39/h5-13,15-16,24H,4,14H2,1-3H3,(H,31,37)(H,38,39).
What are the key properties of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 563.01 g/mol, XLogP of 4.62, 10 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-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).