tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate

C34H36ClF4N7O5 — CID 166473914

IUPACtert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCc1nn(CCOC(F)F)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C34H36ClF4N7O5/c1-19-24(18-46(42-19)14-15-50-32(38)39)21-8-9-23(28(37)27(21)36)26-17-40-29(43(26)5)30(47)41-20-6-7-22(25(35)16-20)31(48)44-10-12-45(13-11-44)33(49)51-34(2,3)4/h6-9,16-18,32H,10-15H2,1-5H3,(H,41,47)
InChIKeyNUQSZLYSASLNAQ-UHFFFAOYSA-N
MW734.15 g/mol
LogP6.38
Rot. Bonds9

About tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 166473914) has the molecular formula C34H36ClF4N7O5 and a molecular weight of 734.15 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID166473914
Molecular FormulaC34H36ClF4N7O5
Molecular Weight734.15 g/mol
Exact Mass733.24
IUPAC Nametert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCc1nn(CCOC(F)F)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C34H36ClF4N7O5/c1-19-24(18-46(42-19)14-15-50-32(38)39)21-8-9-23(28(37)27(21)36)26-17-40-29(43(26)5)30(47)41-20-6-7-22(25(35)16-20)31(48)44-10-12-45(13-11-44)33(49)51-34(2,3)4/h6-9,16-18,32H,10-15H2,1-5H3,(H,41,47)
InChIKeyNUQSZLYSASLNAQ-UHFFFAOYSA-N
XLogP6.38
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.15
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-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

tert-butyl 4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[3-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166474118
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166473774
2-[1-(azetidin-3-ylmethyl)-4-[4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-ium-1-yl]acetate
CID 166473920
N-[3-chloro-4-(4-methylpiperazine-1-carbonyl)phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-5-methylpyrazol-4-yl]-3-fluoro-2-methylphenyl]-1-methylimidazole-2-carboxamide
CID 166474477
[5-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-2-(hydroxymethyl)-5-oxopentyl]-dimethylazanium;methyl formate
CID 166473943
N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166473866
N-[3-chloro-4-[4-[3-[4-hydroxy-4-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474323
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166474447
(6-methyl-3-pyridinyl) N-amino-N-[2-[4-[4-[2-[[3-chloro-4-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-methylimidazol-4-yl]-2,3-difluorophenyl]-3-methylpyrazol-1-yl]ethyl]carbamate
CID 175590436
5-[4-[1-[2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-N-[3-chloro-4-(piperazine-1-carbonyl)phenyl]-1-methylimidazole-2-carboxamide
CID 175590456
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
N-[3-chloro-4-[4-[4-(dimethylamino)-2-ethylbutanoyl]piperazine-1-carbonyl]phenyl]-5-[2,3-difluoro-4-[3-(hydroxymethyl)-1-(2-methoxyethyl)pyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
CID 166474696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate (CID 166473914) is tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate is Cc1nn(CCOC(F)F)cc1-c1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is NUQSZLYSASLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF4N7O5/c1-19-24(18-46(42-19)14-15-50-32(38)39)21-8-9-23(28(37)27(21)36)26-17-40-29(43(26)5)30(47)41-20-6-7-22(25(35)16-20)31(48)44-10-12-45(13-11-44)33(49)51-34(2,3)4/h6-9,16-18,32H,10-15H2,1-5H3,(H,41,47).
What are the key properties of tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 734.15 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-4-[[5-[4-[1-[2-(difluoromethoxy)ethyl]-3-methylpyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166473914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).