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

C28H29ClF3N9O4 — CID 157024856

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1
InChIInChI=1S/C28H29ClF3N9O4/c1-27(2,3)45-26(44)35-15-21(42)39-8-10-40(11-9-39)25(43)17-5-4-16(12-19(17)29)37-23-24-34-14-20(41(24)7-6-33-23)18-13-36-38-22(18)28(30,31)32/h4-7,12-14H,8-11,15H2,1-3H3,(H,33,37)(H,35,44)(H,36,38)
InChIKeyCOECTTAPJZYVRK-UHFFFAOYSA-N
MW648.05 g/mol
LogP4.34
Rot. Bonds6

About 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

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 (PubChem CID 157024856) has the molecular formula C28H29ClF3N9O4 and a molecular weight of 648.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157024856
Molecular FormulaC28H29ClF3N9O4
Molecular Weight648.05 g/mol
Exact Mass647.20
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1
InChIInChI=1S/C28H29ClF3N9O4/c1-27(2,3)45-26(44)35-15-21(42)39-8-10-40(11-9-39)25(43)17-5-4-16(12-19(17)29)37-23-24-34-14-20(41(24)7-6-33-23)18-13-36-38-22(18)28(30,31)32/h4-7,12-14H,8-11,15H2,1-3H3,(H,33,37)(H,35,44)(H,36,38)
InChIKeyCOECTTAPJZYVRK-UHFFFAOYSA-N
XLogP4.34
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.05
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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
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
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
[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
N-[2-(3-aminoazetidin-1-yl)-2-oxoethyl]-2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025351
[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-[(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]-piperidin-4-ylmethanone;formic acid
CID 175356541
[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]-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxamide;formic acid
CID 175919922
2-[[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]acetic acid
CID 157024634
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.
What is the InChIKey of 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?
The InChIKey is COECTTAPJZYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N9O4/c1-27(2,3)45-26(44)35-15-21(42)39-8-10-40(11-9-39)25(43)17-5-4-16(12-19(17)29)37-23-24-34-14-20(41(24)7-6-33-23)18-13-36-38-22(18)28(30,31)32/h4-7,12-14H,8-11,15H2,1-3H3,(H,33,37)(H,35,44)(H,36,38).
What are the key properties of 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?
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 has a molecular weight of 648.05 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157024856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).