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

C32H30ClN3O6 — CID 147560311

IUPAC4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C32H30ClN3O6/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41)/t27-/m0/s1
InChIKeyFSMPJTTXMAJFRR-MHZLTWQESA-N
MW588.06 g/mol
LogP5.60
Rot. Bonds12

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

4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (PubChem CID 147560311) has the molecular formula C32H30ClN3O6 and a molecular weight of 588.06 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
PubChem CID147560311
Molecular FormulaC32H30ClN3O6
Molecular Weight588.06 g/mol
Exact Mass587.18
IUPAC Name4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C32H30ClN3O6/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41)/t27-/m0/s1
InChIKeyFSMPJTTXMAJFRR-MHZLTWQESA-N
XLogP5.60
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

US10544132, Example 100
CID 135281496
(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-(1-methyl-1H-pyrazol-4-yl)propanamido)benzoic acid
CID 134323504
4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-cyclopropyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323505
4-(2-(4-(5-chloro-2-propionylphenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-methyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323506
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-cyclopropyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323510
4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-methyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323511
4-(2-(4-(5-chloro-2-propionylphenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-cyclopropyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323513
(S)-4-(2-(4-(5-chloro-2-propionylphenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-cyclopropyl-1H-pyrazol-3-yl)propanamido)benzoicacid
CID 134323884
(S)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-methyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323906
(R)-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 134323371
(R)-4-(2-(4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl)-3-(1-methyl-1H-pyrazol-3-yl)propanamido)benzoic acid
CID 134323516

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid (CID 147560311) is 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-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-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is CCC(=O)c1ccc(Cl)cc1-c1cc(=O)n([C@@H](Cc2ccn(C3CC3)n2)C(=O)Cc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?
The InChIKey is FSMPJTTXMAJFRR-MHZLTWQESA-N. The full InChI is InChI=1S/C32H30ClN3O6/c1-3-28(37)24-11-8-21(33)15-25(24)26-17-31(39)35(18-30(26)42-2)27(16-22-12-13-36(34-22)23-9-10-23)29(38)14-19-4-6-20(7-5-19)32(40)41/h4-8,11-13,15,17-18,23,27H,3,9-10,14,16H2,1-2H3,(H,40,41)/t27-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid?
4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid has a molecular weight of 588.06 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-cyclopropylpyrazol-3-yl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 147560311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).