4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid

C34H35FN4O4 — CID 143451764

IUPAC4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid
SMILESCc1cccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)c1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H35FN4O4/c1-21-6-5-7-28(29(21)32(41)38-18-16-23(17-19-38)22-8-10-25(11-9-22)33(42)43)37-31(40)27-20-36-39(34(2,3)4)30(27)24-12-14-26(35)15-13-24/h5-15,20,23H,16-19H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyAAZHRDUHVUJFNQ-UHFFFAOYSA-N
MW582.68 g/mol
LogP6.72
Rot. Bonds6

About 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid

4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid (PubChem CID 143451764) has the molecular formula C34H35FN4O4 and a molecular weight of 582.68 g/mol. Its IUPAC name is 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid
PubChem CID143451764
Molecular FormulaC34H35FN4O4
Molecular Weight582.68 g/mol
Exact Mass582.26
IUPAC Name4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid
SMILESCc1cccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)c1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C34H35FN4O4/c1-21-6-5-7-28(29(21)32(41)38-18-16-23(17-19-38)22-8-10-25(11-9-22)33(42)43)37-31(40)27-20-36-39(34(2,3)4)30(27)24-12-14-26(35)15-13-24/h5-15,20,23H,16-19H2,1-4H3,(H,37,40)(H,42,43)
InChIKeyAAZHRDUHVUJFNQ-UHFFFAOYSA-N
XLogP6.72
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
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Ono-AE3-240
CID 15984632
3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287838
4-Methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoic acid
CID 118725460
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-6-carboxylic acid
CID 102004339
1-[3-[3-(2-Propylpiperidine-1-carbonyl)phenyl]phenyl]-5-(2-pyridazin-3-ylcyclopropyl)pyrazole-4-carboxylic acid
CID 126754293
5-(1-Acetylpiperidin-4-yl)-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 129024717
US20230271931, Example 14
CID 162427025
4-[3-[4-Carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013438
4-[4-[[4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165415931
3-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}benzoic acid
CID 72854027
4-{1-[5-({[1-t-Butyl-5-(4-fluorophenyl)-1h-pyrazole-4-yl] carbonyl}amino)-2-chlorobenzoyl]piperidin-4-yl}benzoic acid
CID 16660006

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid (CID 143451764) is 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid is Cc1cccc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)c1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is AAZHRDUHVUJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O4/c1-21-6-5-7-28(29(21)32(41)38-18-16-23(17-19-38)22-8-10-25(11-9-22)33(42)43)37-31(40)27-20-36-39(34(2,3)4)30(27)24-12-14-26(35)15-13-24/h5-15,20,23H,16-19H2,1-4H3,(H,37,40)(H,42,43).
What are the key properties of 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid?
4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 582.68 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-6-methylbenzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143451764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).