tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate

C29H30F3N9O3 — CID 162384502

IUPACtert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate
SMILESCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H30F3N9O3/c1-18-15-19(5-6-20(18)26(42)38-11-13-39(14-12-38)27(43)44-28(2,3)4)36-24-25-35-16-22(41(25)10-8-34-24)21-17-40(9-7-33)37-23(21)29(30,31)32/h5-6,8,10,15-17H,9,11-14H2,1-4H3,(H,34,36)
InChIKeyYQJAOOYIRCCGBN-UHFFFAOYSA-N
MW609.61 g/mol
LogP4.88
Rot. Bonds5

About tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate (PubChem CID 162384502) has the molecular formula C29H30F3N9O3 and a molecular weight of 609.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate
PubChem CID162384502
Molecular FormulaC29H30F3N9O3
Molecular Weight609.61 g/mol
Exact Mass609.24
IUPAC Nametert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate
SMILESCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H30F3N9O3/c1-18-15-19(5-6-20(18)26(42)38-11-13-39(14-12-38)27(43)44-28(2,3)4)36-24-25-35-16-22(41(25)10-8-34-24)21-17-40(9-7-33)37-23(21)29(30,31)32/h5-6,8,10,15-17H,9,11-14H2,1-4H3,(H,34,36)
InChIKeyYQJAOOYIRCCGBN-UHFFFAOYSA-N
XLogP4.88
TPSA133.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.61
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-[2-methyl-4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate
CID 162384320
[2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-2-oxoethyl]-trimethylazanium formate
CID 162384658
2-[4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]ethyl-trimethylazanium formate
CID 157025296
2-[4-[8-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-fluoroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157024850
N-(azetidin-3-yl)-4-[2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxamide
CID 168822562
2-[4-[8-[4-[4-(4-aminopiperidine-1-carbonyl)piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025648
2-[4-[8-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025767
2-[4-[8-[3-chloro-4-[4-[(2R)-pyrrolidine-2-carbonyl]piperazine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157024591
2-[4-[8-[4-[4-[(1R,3S)-3-aminocyclopentanecarbonyl]piperazine-1-carbonyl]-3-chloroanilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025092
(2S,4R)-N-[1-[2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperidin-4-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 157025701
N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025456
(3S)-3-amino-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-1-carboxamide
CID 168822757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate (CID 162384502) is tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate is Cc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate?
The InChIKey is YQJAOOYIRCCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O3/c1-18-15-19(5-6-20(18)26(42)38-11-13-39(14-12-38)27(43)44-28(2,3)4)36-24-25-35-16-22(41(25)10-8-34-24)21-17-40(9-7-33)37-23(21)29(30,31)32/h5-6,8,10,15-17H,9,11-14H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate has a molecular weight of 609.61 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 162384502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).