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

C31H35ClF3N9O5 — CID 155098609

IUPACtert-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
SMILESC=Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C31H35ClF3N9O5/c1-6-44-17-21(24(39-44)31(33,34)35)23-14-36-25(40(23)5)26(45)37-18-7-8-20(22(32)13-18)27(46)41-9-11-42(12-10-41)28(47)38-19-15-43(16-19)29(48)49-30(2,3)4/h6-8,13-14,17,19H,1,9-12,15-16H2,2-5H3,(H,37,45)(H,38,47)
InChIKeyKSMJDWMQOPBJPX-UHFFFAOYSA-N
MW706.13 g/mol
LogP4.40
Rot. Bonds6

About 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

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 (PubChem CID 155098609) has the molecular formula C31H35ClF3N9O5 and a molecular weight of 706.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155098609
Molecular FormulaC31H35ClF3N9O5
Molecular Weight706.13 g/mol
Exact Mass705.24
IUPAC Nametert-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
SMILESC=Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
InChIInChI=1S/C31H35ClF3N9O5/c1-6-44-17-21(24(39-44)31(33,34)35)23-14-36-25(40(23)5)26(45)37-18-7-8-20(22(32)13-18)27(46)41-9-11-42(12-10-41)28(47)38-19-15-43(16-19)29(48)49-30(2,3)4/h6-8,13-14,17,19H,1,9-12,15-16H2,2-5H3,(H,37,45)(H,38,47)
InChIKeyKSMJDWMQOPBJPX-UHFFFAOYSA-N
XLogP4.40
TPSA146.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.13
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

N-(azetidin-3-yl)-4-[2-chloro-4-[[5-[1-ethenyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxamide
CID 155098537
tert-butyl (2S,4R)-2-[4-[2-chloro-4-[[1-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-4-hydroxypyrrolidine-1-carboxylate
CID 155614931
4-[2-chloro-4-[[5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperazine-1-carboxamide
CID 155098240
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
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
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-[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
N-[4-[4-(azetidine-2-carbonyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
CID 155098880
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
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
tert-butyl (3S,4R)-4-[4-[2-chloro-4-[[1-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-hydroxypiperidine-1-carboxylate
CID 169066147
N-[3-chloro-4-[4-[(2S)-pyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]-5-[1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide;hydrochloride
CID 155098503

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cn1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)NC5CN(C(=O)OC(C)(C)C)C5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is KSMJDWMQOPBJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N9O5/c1-6-44-17-21(24(39-44)31(33,34)35)23-14-36-25(40(23)5)26(45)37-18-7-8-20(22(32)13-18)27(46)41-9-11-42(12-10-41)28(47)38-19-15-43(16-19)29(48)49-30(2,3)4/h6-8,13-14,17,19H,1,9-12,15-16H2,2-5H3,(H,37,45)(H,38,47).
What are the key properties of 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?
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 has a molecular weight of 706.13 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155098609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).