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

C35H38F2N4O4 — CID 143451674

IUPAC4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane
SMILESCC.CC(C)(C)n1ncc(C(=O)Nc2ccc(F)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H32F2N4O4.C2H6/c1-33(2,3)39-29(22-8-10-24(34)11-9-22)27(19-36-39)30(40)37-25-12-13-28(35)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43;1-2/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43);1-2H3
InChIKeyWWUGJVKYWKXGST-UHFFFAOYSA-N
MW616.71 g/mol
LogP7.58
Rot. Bonds6

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

4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane (PubChem CID 143451674) has the molecular formula C35H38F2N4O4 and a molecular weight of 616.71 g/mol. Its IUPAC name is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane.

Molecular Properties

Compound Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane
PubChem CID143451674
Molecular FormulaC35H38F2N4O4
Molecular Weight616.71 g/mol
Exact Mass616.29
IUPAC Name4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane
SMILESCC.CC(C)(C)n1ncc(C(=O)Nc2ccc(F)c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C33H32F2N4O4.C2H6/c1-33(2,3)39-29(22-8-10-24(34)11-9-22)27(19-36-39)30(40)37-25-12-13-28(35)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43;1-2/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43);1-2H3
InChIKeyWWUGJVKYWKXGST-UHFFFAOYSA-N
XLogP7.58
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
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
2-[4-[4-[3-[[1-(4-Methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoylamino]phenyl]cyclohexyl]acetic acid
CID 117920154
trans-[4-(4-{3-[(1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carbonyl)amino]propionylamino}phenyl)cyclohexyl]acetic acid
CID 117920158

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane?
The IUPAC name of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane (CID 143451674) is 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane.
What is the SMILES notation for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane?
The canonical SMILES for 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane is CC.CC(C)(C)n1ncc(C(=O)Nc2ccc(F)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-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane?
The InChIKey is WWUGJVKYWKXGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O4.C2H6/c1-33(2,3)39-29(22-8-10-24(34)11-9-22)27(19-36-39)30(40)37-25-12-13-28(35)26(18-25)31(41)38-16-14-21(15-17-38)20-4-6-23(7-5-20)32(42)43;1-2/h4-13,18-19,21H,14-17H2,1-3H3,(H,37,40)(H,42,43);1-2H3.
What are the key properties of 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane?
4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane has a molecular weight of 616.71 g/mol, XLogP of 7.58, 6 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-fluorobenzoyl]piperidin-4-yl]benzoic acid;ethane is sourced from PubChem (CID 143451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).