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

C36H40ClF3N10O6 — CID 169066159

IUPACtert-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
SMILESCn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Cl)c1
InChIInChI=1S/C36H40ClF3N10O6/c1-34(2,3)56-33(54)49-11-9-35(55,10-12-49)32(53)48-15-13-47(14-16-48)31(52)23-7-6-22(17-25(23)37)44-30(51)29-43-19-26(46(29)4)24-20-50(45-28(24)36(38,39)40)27-8-5-21(41)18-42-27/h5-8,17-20,55H,9-16,41H2,1-4H3,(H,44,51)
InChIKeyVCZXFIYYDGRKSQ-UHFFFAOYSA-N
MW801.23 g/mol
LogP4.22
Rot. Bonds6

About 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

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 (PubChem CID 169066159) has the molecular formula C36H40ClF3N10O6 and a molecular weight of 801.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169066159
Molecular FormulaC36H40ClF3N10O6
Molecular Weight801.23 g/mol
Exact Mass800.28
IUPAC Nametert-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
SMILESCn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Cl)c1
InChIInChI=1S/C36H40ClF3N10O6/c1-34(2,3)56-33(54)49-11-9-35(55,10-12-49)32(53)48-15-13-47(14-16-48)31(52)23-7-6-22(17-25(23)37)44-30(51)29-43-19-26(46(29)4)24-20-50(45-28(24)36(38,39)40)27-8-5-21(41)18-42-27/h5-8,17-20,55H,9-16,41H2,1-4H3,(H,44,51)
InChIKeyVCZXFIYYDGRKSQ-UHFFFAOYSA-N
XLogP4.22
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.23
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
[(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
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098381
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
N-[3-chloro-4-[4-(4-hydroxypiperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-prop-2-ynyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
CID 155098479
tert-butyl 4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 155098468
tert-butyl 4-[4-[2-chloro-4-[[5-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 155098804
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
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
tert-butyl 3-[[4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]amino]azetidine-1-carboxylate
CID 155098609
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
5-[1-(5-amino-2-pyridinyl)-3-methylpyrazol-4-yl]-N-[3-chloro-4-[4-(1,1-dimethylpyrrolidin-1-ium-3-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
CID 162739503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(-c2cn(-c3ccc(N)cn3)nc2C(F)(F)F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VCZXFIYYDGRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N10O6/c1-34(2,3)56-33(54)49-11-9-35(55,10-12-49)32(53)48-15-13-47(14-16-48)31(52)23-7-6-22(17-25(23)37)44-30(51)29-43-19-26(46(29)4)24-20-50(45-28(24)36(38,39)40)27-8-5-21(41)18-42-27/h5-8,17-20,55H,9-16,41H2,1-4H3,(H,44,51).
What are the key properties of 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?
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 has a molecular weight of 801.23 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169066159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).