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

C37H39FN4O4 — CID 143451596

IUPACmethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3C3CC3)CC2)cc1
InChIInChI=1S/C37H39FN4O4/c1-37(2,3)42-33(26-11-13-28(38)14-12-26)32(22-39-42)34(43)40-29-15-16-30(25-7-8-25)31(21-29)35(44)41-19-17-24(18-20-41)23-5-9-27(10-6-23)36(45)46-4/h5-6,9-16,21-22,24-25H,7-8,17-20H2,1-4H3,(H,40,43)
InChIKeyWUJHOJZXEAURBP-UHFFFAOYSA-N
MW622.74 g/mol
LogP7.38
Rot. Bonds7

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

methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate (PubChem CID 143451596) has the molecular formula C37H39FN4O4 and a molecular weight of 622.74 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate
PubChem CID143451596
Molecular FormulaC37H39FN4O4
Molecular Weight622.74 g/mol
Exact Mass622.30
IUPAC Namemethyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3C3CC3)CC2)cc1
InChIInChI=1S/C37H39FN4O4/c1-37(2,3)42-33(26-11-13-28(38)14-12-26)32(22-39-42)34(43)40-29-15-16-30(25-7-8-25)31(21-29)35(44)41-19-17-24(18-20-41)23-5-9-27(10-6-23)36(45)46-4/h5-6,9-16,21-22,24-25H,7-8,17-20H2,1-4H3,(H,40,43)
InChIKeyWUJHOJZXEAURBP-UHFFFAOYSA-N
XLogP7.38
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.74
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]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-[[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]benzoate
CID 24793406
US10568876, Example 121
CID 118917957
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 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
4-[4-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
CID 25117577
4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 57405083
Methyl 4-[[[1-(4-fluorophenyl)indazole-4-carbonyl]amino]methyl]benzoate
CID 58138776
Ethyl 4-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 58838388
(4-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032429
(2-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032567
(3-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032587

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate (CID 143451596) is methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]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-cyclopropylbenzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C)c4-c4ccc(F)cc4)ccc3C3CC3)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate?
The InChIKey is WUJHOJZXEAURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O4/c1-37(2,3)42-33(26-11-13-28(38)14-12-26)32(22-39-42)34(43)40-29-15-16-30(25-7-8-25)31(21-29)35(44)41-19-17-24(18-20-41)23-5-9-27(10-6-23)36(45)46-4/h5-6,9-16,21-22,24-25H,7-8,17-20H2,1-4H3,(H,40,43).
What are the key properties of methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate has a molecular weight of 622.74 g/mol, XLogP of 7.38, 7 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-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-cyclopropylbenzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143451596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).