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

C36H37FN4O4 — CID 143451969

IUPAC4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc(C3CC3)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C36H37FN4O4/c1-36(2,3)41-32(25-10-12-27(37)13-11-25)31(21-38-41)33(42)39-28-14-15-29(24-6-7-24)30(20-28)34(43)40-18-16-23(17-19-40)22-4-8-26(9-5-22)35(44)45/h4-5,8-15,20-21,23-24H,6-7,16-19H2,1-3H3,(H,39,42)(H,44,45)
InChIKeyGCVZPYIDCRZCKE-UHFFFAOYSA-N
MW608.71 g/mol
LogP7.29
Rot. Bonds7

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

4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid (PubChem CID 143451969) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid
PubChem CID143451969
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc(C3CC3)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C36H37FN4O4/c1-36(2,3)41-32(25-10-12-27(37)13-11-25)31(21-38-41)33(42)39-28-14-15-29(24-6-7-24)30(20-28)34(43)40-18-16-23(17-19-40)22-4-8-26(9-5-22)35(44)45/h4-5,8-15,20-21,23-24H,6-7,16-19H2,1-3H3,(H,39,42)(H,44,45)
InChIKeyGCVZPYIDCRZCKE-UHFFFAOYSA-N
XLogP7.29
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ono-AE3-240
CID 15984632
5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754491
5-cyclopropyl-1-[3-[2-fluoro-3-[(2S)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754509
5-Cyclopropyl-1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 129024921
3-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287838
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
US20230271931, Example 138
CID 135150673
US20230271931, Example 72
CID 135150683
US20230271931, Example 122
CID 135150684
US20230271931, Example 87
CID 135150695
US20230271931, Example 74
CID 135150713

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid (CID 143451969) is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2ccc(C3CC3)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid?
The InChIKey is GCVZPYIDCRZCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-36(2,3)41-32(25-10-12-27(37)13-11-25)31(21-38-41)33(42)39-28-14-15-29(24-6-7-24)30(20-28)34(43)40-18-16-23(17-19-40)22-4-8-26(9-5-22)35(44)45/h4-5,8-15,20-21,23-24H,6-7,16-19H2,1-3H3,(H,39,42)(H,44,45).
What are the key properties of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid?
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid has a molecular weight of 608.71 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143451969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).