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

C36H40FN5O4 — CID 16660497

IUPACmethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3N(C)C)CC2)cc1
InChIInChI=1S/C36H40FN5O4/c1-36(2,3)42-32(25-11-13-27(37)14-12-25)30(22-38-42)33(43)39-28-15-16-31(40(4)5)29(21-28)34(44)41-19-17-24(18-20-41)23-7-9-26(10-8-23)35(45)46-6/h7-16,21-22,24H,17-20H2,1-6H3,(H,39,43)
InChIKeyRJWOLHVHMMEDJE-UHFFFAOYSA-N
MW625.75 g/mol
LogP6.57
Rot. Bonds7

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

methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate (PubChem CID 16660497) has the molecular formula C36H40FN5O4 and a molecular weight of 625.75 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate
PubChem CID16660497
Molecular FormulaC36H40FN5O4
Molecular Weight625.75 g/mol
Exact Mass625.31
IUPAC Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3N(C)C)CC2)cc1
InChIInChI=1S/C36H40FN5O4/c1-36(2,3)42-32(25-11-13-27(37)14-12-25)30(22-38-42)33(43)39-28-15-16-31(40(4)5)29(21-28)34(44)41-19-17-24(18-20-41)23-7-9-26(10-8-23)35(45)46-6/h7-16,21-22,24H,17-20H2,1-6H3,(H,39,43)
InChIKeyRJWOLHVHMMEDJE-UHFFFAOYSA-N
XLogP6.57
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]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

Methyl 4-methyl-3-[(1-phenyl-5-propylpyrazole-4-carbonyl)amino]benzoate
CID 118725458
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
dimethyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}terephthalate
CID 4586729
4-{1-[5-({[1-t-Butyl-5-(4-fluorophenyl)-1h-pyrazole-4-yl] carbonyl}amino)-2-chlorobenzoyl]piperidin-4-yl}benzoic acid
CID 16660006
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
4-[4-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
CID 25117577
4-[[4-[1-(2,4-difluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405080
4-[[4-[1-(4-Fluorophenyl)-4-(3-methyl-3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405081
4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405083
Methyl 4-[2-[acetyl-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
CID 57620134
Methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138776

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate (CID 16660497) is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3N(C)C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate?
The InChIKey is RJWOLHVHMMEDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O4/c1-36(2,3)42-32(25-11-13-27(37)14-12-25)30(22-38-42)33(43)39-28-15-16-31(40(4)5)29(21-28)34(44)41-19-17-24(18-20-41)23-7-9-26(10-8-23)35(45)46-6/h7-16,21-22,24H,17-20H2,1-6H3,(H,39,43).
What are the key properties of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate has a molecular weight of 625.75 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-(dimethylamino)benzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 16660497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).