2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide

C25H22ClF3N10O2 — CID 157025724

IUPAC2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C25H22ClF3N10O2/c26-18-9-14(1-2-16(18)24(41)34-12-20(40)35-15-3-5-31-10-15)36-22-23-33-11-19(39(23)8-6-32-22)17-13-38(7-4-30)37-21(17)25(27,28)29/h1-2,6,8-9,11,13,15,31H,3,5,7,10,12H2,(H,32,36)(H,34,41)(H,35,40)/t15-/m1/s1
InChIKeyUJFHTVKWOMDWLE-OAHLLOKOSA-N
MW586.97 g/mol
LogP2.74
Rot. Bonds8

About 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide (PubChem CID 157025724) has the molecular formula C25H22ClF3N10O2 and a molecular weight of 586.97 g/mol. Its IUPAC name is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide
PubChem CID157025724
Molecular FormulaC25H22ClF3N10O2
Molecular Weight586.97 g/mol
Exact Mass586.16
IUPAC Name2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C25H22ClF3N10O2/c26-18-9-14(1-2-16(18)24(41)34-12-20(40)35-15-3-5-31-10-15)36-22-23-33-11-19(39(23)8-6-32-22)17-13-38(7-4-30)37-21(17)25(27,28)29/h1-2,6,8-9,11,13,15,31H,3,5,7,10,12H2,(H,32,36)(H,34,41)(H,35,40)/t15-/m1/s1
InChIKeyUJFHTVKWOMDWLE-OAHLLOKOSA-N
XLogP2.74
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.97
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide with MolForge

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Related Compounds

2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid
CID 175356449
2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]amino]ethyl]benzamide
CID 168822266
2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[1-oxo-1-[[(3S)-pyrrolidin-3-yl]amino]propan-2-yl]benzamide;formic acid
CID 175356428
[2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-3-[[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]carbamoyl]phenyl] formate
CID 157025308
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
4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
CID 168822592
N-[2-(azetidin-3-ylmethylamino)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025335
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
N-(3-amino-1-bicyclo[1.1.1]pentanyl)-2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
CID 157025337
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
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide (CID 157025724) is 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCC(=O)N[C@@H]5CCNC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide?
The InChIKey is UJFHTVKWOMDWLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H22ClF3N10O2/c26-18-9-14(1-2-16(18)24(41)34-12-20(40)35-15-3-5-31-10-15)36-22-23-33-11-19(39(23)8-6-32-22)17-13-38(7-4-30)37-21(17)25(27,28)29/h1-2,6,8-9,11,13,15,31H,3,5,7,10,12H2,(H,32,36)(H,34,41)(H,35,40)/t15-/m1/s1.
What are the key properties of 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide?
2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide has a molecular weight of 586.97 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 157025724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).