methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate

C35H37FN4O4 — CID 143451574

IUPACmethyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4cccc(F)c4)ccc3C)CC2)cc1
InChIInChI=1S/C35H37FN4O4/c1-22-9-14-28(38-32(41)30-21-37-40(35(2,3)4)31(30)26-7-6-8-27(36)19-26)20-29(22)33(42)39-17-15-24(16-18-39)23-10-12-25(13-11-23)34(43)44-5/h6-14,19-21,24H,15-18H2,1-5H3,(H,38,41)
InChIKeyJIUDHHSDUQUHJT-UHFFFAOYSA-N
MW596.70 g/mol
LogP6.81
Rot. Bonds6

About methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate

methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate (PubChem CID 143451574) has the molecular formula C35H37FN4O4 and a molecular weight of 596.70 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
PubChem CID143451574
Molecular FormulaC35H37FN4O4
Molecular Weight596.70 g/mol
Exact Mass596.28
IUPAC Namemethyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4cccc(F)c4)ccc3C)CC2)cc1
InChIInChI=1S/C35H37FN4O4/c1-22-9-14-28(38-32(41)30-21-37-40(35(2,3)4)31(30)26-7-6-8-27(36)19-26)20-29(22)33(42)39-17-15-24(16-18-39)23-10-12-25(13-11-23)34(43)44-5/h6-14,19-21,24H,15-18H2,1-5H3,(H,38,41)
InChIKeyJIUDHHSDUQUHJT-UHFFFAOYSA-N
XLogP6.81
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate 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

ethyl 4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1342829
Methyl 4-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
US9828369, Example 8
CID 118928823
methyl 4-{[3-({[4-(1H-pyrazol-5-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate
CID 24793957
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
US10364238, Example 131
CID 121364999
4-{1-[5-({[1-t-Butyl-5-(4-fluorophenyl)-1h-pyrazole-4-yl] carbonyl}amino)-2-chlorobenzoyl]piperidin-4-yl}benzoic acid
CID 16660006
ethyl 4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 1355988
methyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxamido)benzoate
CID 2140159
Methyl 2,3-dimethyl-5-[[1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoate
CID 51130830
Methyl 2-fluoro-4-[5-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]benzoate
CID 16126845
Methyl 4-[2-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
CID 23585383

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate (CID 143451574) is methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4cccc(F)c4)ccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The InChIKey is JIUDHHSDUQUHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O4/c1-22-9-14-28(38-32(41)30-21-37-40(35(2,3)4)31(30)26-7-6-8-27(36)19-26)20-29(22)33(42)39-17-15-24(16-18-39)23-10-12-25(13-11-23)34(43)44-5/h6-14,19-21,24H,15-18H2,1-5H3,(H,38,41).
What are the key properties of methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate has a molecular weight of 596.70 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[[1-tert-butyl-5-(3-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143451574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).