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

C31H29ClN4O6 — CID 134323513

IUPAC4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C31H29ClN4O6/c1-3-27(37)23-11-6-19(32)14-24(23)25-16-29(38)35(17-28(25)42-2)26(15-21-12-13-36(34-21)22-9-10-22)30(39)33-20-7-4-18(5-8-20)31(40)41/h4-8,11-14,16-17,22,26H,3,9-10,15H2,1-2H3,(H,33,39)(H,40,41)
InChIKeyLSLKXCZCXDIDBC-UHFFFAOYSA-N
MW589.05 g/mol
LogP5.42
Rot. Bonds11

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

4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (PubChem CID 134323513) has the molecular formula C31H29ClN4O6 and a molecular weight of 589.05 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
PubChem CID134323513
Molecular FormulaC31H29ClN4O6
Molecular Weight589.05 g/mol
Exact Mass588.18
IUPAC Name4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)n2)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C31H29ClN4O6/c1-3-27(37)23-11-6-19(32)14-24(23)25-16-29(38)35(17-28(25)42-2)26(15-21-12-13-36(34-21)22-9-10-22)30(39)33-20-7-4-18(5-8-20)31(40)41/h4-8,11-14,16-17,22,26H,3,9-10,15H2,1-2H3,(H,33,39)(H,40,41)
InChIKeyLSLKXCZCXDIDBC-UHFFFAOYSA-N
XLogP5.42
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10421742, Example 86
CID 135205712
US10421742, Example 180
CID 135205723
US10421742, Example 96
CID 135211517
US10421742, Example 27
CID 135205873
US10077265, Example 1
CID 121246714
US10077265, Example 2
CID 121246715
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-methyl-1H-pyrazol-4-yl)propanamido)benzoic acid
CID 134323369
4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-4-yl)propanamido)benzoic acid
CID 134323447
4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-2-yl)propanamido)benzoic acid
CID 134323476
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-2-yl)propanamido)benzoic acid
CID 134323477
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-3-yl)propanamido)benzoic acid
CID 134323478
4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(pyridin-3-yl)propanamido)benzoic acid
CID 134323489

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid (CID 134323513) is 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-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-cyclopropylpyrazol-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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccn(C3CC3)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-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
The InChIKey is LSLKXCZCXDIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O6/c1-3-27(37)23-11-6-19(32)14-24(23)25-16-29(38)35(17-28(25)42-2)26(15-21-12-13-36(34-21)22-9-10-22)30(39)33-20-7-4-18(5-8-20)31(40)41/h4-8,11-14,16-17,22,26H,3,9-10,15H2,1-2H3,(H,33,39)(H,40,41).
What are the key properties of 4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid?
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid has a molecular weight of 589.05 g/mol, XLogP of 5.42, 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-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134323513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).