benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate

C40H39ClF3N9O5 — CID 170105627

IUPACbenzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate
SMILESCc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCC(CN6CCN(C(=O)OCc7ccccc7)CC6=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1
InChIInChI=1S/C40H39ClF3N9O5/c1-25-8-11-33(45-19-25)53-22-30(35(48-53)40(42,43)44)32-20-46-36(49(32)2)37(55)47-28-9-10-29(31(41)18-28)38(56)50-14-12-26(13-15-50)21-51-16-17-52(23-34(51)54)39(57)58-24-27-6-4-3-5-7-27/h3-11,18-20,22,26H,12-17,21,23-24H2,1-2H3,(H,47,55)
InChIKeyQTICBVMXNXNHKX-UHFFFAOYSA-N
MW818.26 g/mol
LogP6.23
Rot. Bonds9

About benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate

benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 170105627) has the molecular formula C40H39ClF3N9O5 and a molecular weight of 818.26 g/mol. Its IUPAC name is benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate
PubChem CID170105627
Molecular FormulaC40H39ClF3N9O5
Molecular Weight818.26 g/mol
Exact Mass817.27
IUPAC Namebenzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate
SMILESCc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCC(CN6CCN(C(=O)OCc7ccccc7)CC6=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1
InChIInChI=1S/C40H39ClF3N9O5/c1-25-8-11-33(45-19-25)53-22-30(35(48-53)40(42,43)44)32-20-46-36(49(32)2)37(55)47-28-9-10-29(31(41)18-28)38(56)50-14-12-26(13-15-50)21-51-16-17-52(23-34(51)54)39(57)58-24-27-6-4-3-5-7-27/h3-11,18-20,22,26H,12-17,21,23-24H2,1-2H3,(H,47,55)
InChIKeyQTICBVMXNXNHKX-UHFFFAOYSA-N
XLogP6.23
TPSA147.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.26
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate 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

4-[4-[4-[[5-[1-[5-[(3-amino-3-oxopropyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 172759197
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 162739569
N-[3-chloro-4-[4-(1,1-dimethylpiperidin-1-ium-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[1-[5-(2-methoxyethoxy)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 168857001
tert-butyl (2S,4R)-2-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169066125
2-[4-[4-[2-chloro-4-[[5-[1-(5,6-diamino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]acetic acid
CID 169156896
tert-butyl 4-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate
CID 169066159
2-[4-[1-[4-[4-[[5-[1-[5-(2-aminoethylamino)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]-1-(azetidin-3-ylmethyl)piperidin-1-ium-1-yl]acetic acid
CID 169156857
2-[[6-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]-6-oxohexyl]amino]acetic acid
CID 169156995
[(3R)-3-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazine-1-carbonyl]-4-oxopentyl]-dimethylazanium
CID 162739582
2-[1-(3-aminopropyl)-4-[1-[4-[4-[[5-[1-(5-amino-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]-2-chlorobenzoyl]piperazin-1-yl]ethenyl]piperidin-1-ium-1-yl]acetic acid
CID 169156844
N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[[3-(methylamino)-3-oxopropyl]amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide;methyl formate
CID 162739612
N-(3-aminocyclobutyl)-4-[2-chloro-4-[[5-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide;hydrochloride
CID 155098611

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate (CID 170105627) is benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate is Cc1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCC(CN6CCN(C(=O)OCc7ccccc7)CC6=O)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.
What is the InChIKey of benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QTICBVMXNXNHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClF3N9O5/c1-25-8-11-33(45-19-25)53-22-30(35(48-53)40(42,43)44)32-20-46-36(49(32)2)37(55)47-28-9-10-29(31(41)18-28)38(56)50-14-12-26(13-15-50)21-51-16-17-52(23-34(51)54)39(57)58-24-27-6-4-3-5-7-27/h3-11,18-20,22,26H,12-17,21,23-24H2,1-2H3,(H,47,55).
What are the key properties of benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 818.26 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[2-chloro-4-[[1-methyl-5-[1-(5-methyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 170105627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).