tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C32H33ClF3N9O4 — CID 175919930

IUPACtert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)N3CCN(C(=O)c4ccc(Nc5nccn6c(-c7cn[nH]c7C(F)(F)F)cnc56)cc4Cl)CC3)[C@@H]2C1
InChIInChI=1S/C32H33ClF3N9O4/c1-31(2,3)49-30(48)44-15-20-21(16-44)24(20)29(47)43-10-8-42(9-11-43)28(46)18-5-4-17(12-22(18)33)40-26-27-38-14-23(45(27)7-6-37-26)19-13-39-41-25(19)32(34,35)36/h4-7,12-14,20-21,24H,8-11,15-16H2,1-3H3,(H,37,40)(H,39,41)/t20-,21+,24?
InChIKeyUFUZCEUCZJZHJA-SVGJNIJCSA-N
MW700.12 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175919930) has the molecular formula C32H33ClF3N9O4 and a molecular weight of 700.12 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175919930
Molecular FormulaC32H33ClF3N9O4
Molecular Weight700.12 g/mol
Exact Mass699.23
IUPAC Nametert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)N3CCN(C(=O)c4ccc(Nc5nccn6c(-c7cn[nH]c7C(F)(F)F)cnc56)cc4Cl)CC3)[C@@H]2C1
InChIInChI=1S/C32H33ClF3N9O4/c1-31(2,3)49-30(48)44-15-20-21(16-44)24(20)29(47)43-10-8-42(9-11-43)28(46)18-5-4-17(12-22(18)33)40-26-27-38-14-23(45(27)7-6-37-26)19-13-39-41-25(19)32(34,35)36/h4-7,12-14,20-21,24H,8-11,15-16H2,1-3H3,(H,37,40)(H,39,41)/t20-,21+,24?
InChIKeyUFUZCEUCZJZHJA-SVGJNIJCSA-N
XLogP4.93
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.12
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-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 N-[1-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]carbamate
CID 157024552
tert-butyl N-[2-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 157024856
[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 162384603
2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 157024866
[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-piperidin-4-ylmethanone;formic acid
CID 175356541
[4-[(3S)-3-aminopyrrolidine-1-carbonyl]piperazin-1-yl]-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]methanone
CID 157024836
[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4S)-3-hydroxypiperidin-4-yl]methanone
CID 157024685
[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-(5-hydroxypiperidin-3-yl)methanone
CID 157025637
[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]-[(3S,4R)-3-hydroxypiperidin-4-yl]methanone;formic acid
CID 175919876
4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxamide;formic acid
CID 175919922
[1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate
CID 157025144
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-[4-[2-methyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone
CID 166522263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175919930) is tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)N3CCN(C(=O)c4ccc(Nc5nccn6c(-c7cn[nH]c7C(F)(F)F)cnc56)cc4Cl)CC3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UFUZCEUCZJZHJA-SVGJNIJCSA-N. The full InChI is InChI=1S/C32H33ClF3N9O4/c1-31(2,3)49-30(48)44-15-20-21(16-44)24(20)29(47)43-10-8-42(9-11-43)28(46)18-5-4-17(12-22(18)33)40-26-27-38-14-23(45(27)7-6-37-26)19-13-39-41-25(19)32(34,35)36/h4-7,12-14,20-21,24H,8-11,15-16H2,1-3H3,(H,37,40)(H,39,41)/t20-,21+,24?.
What are the key properties of tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 700.12 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175919930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).