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

C28H26ClF3N10O2 — CID 157024591

IUPAC2-[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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6CCCN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C28H26ClF3N10O2/c29-20-14-17(3-4-18(20)26(43)39-10-12-40(13-11-39)27(44)21-2-1-6-34-21)37-24-25-36-15-22(42(25)9-7-35-24)19-16-41(8-5-33)38-23(19)28(30,31)32/h3-4,7,9,14-16,21,34H,1-2,6,8,10-13H2,(H,35,37)/t21-/m1/s1
InChIKeyOLLTYAQCVVWKNX-OAQYLSRUSA-N
MW627.03 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 157024591) has the molecular formula C28H26ClF3N10O2 and a molecular weight of 627.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157024591
Molecular FormulaC28H26ClF3N10O2
Molecular Weight627.03 g/mol
Exact Mass626.19
IUPAC Name2-[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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6CCCN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C28H26ClF3N10O2/c29-20-14-17(3-4-18(20)26(43)39-10-12-40(13-11-39)27(44)21-2-1-6-34-21)37-24-25-36-15-22(42(25)9-7-35-24)19-16-41(8-5-33)38-23(19)28(30,31)32/h3-4,7,9,14-16,21,34H,1-2,6,8,10-13H2,(H,35,37)/t21-/m1/s1
InChIKeyOLLTYAQCVVWKNX-OAQYLSRUSA-N
XLogP3.57
TPSA136.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.03
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025767
(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
(2S)-N-[2-[[4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 157025512
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
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
(4-aminopiperidin-1-yl)-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]methanone
CID 157025619
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
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-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]benzamide;formic acid
CID 175356449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@H]6CCCN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is OLLTYAQCVVWKNX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26ClF3N10O2/c29-20-14-17(3-4-18(20)26(43)39-10-12-40(13-11-39)27(44)21-2-1-6-34-21)37-24-25-36-15-22(42(25)9-7-35-24)19-16-41(8-5-33)38-23(19)28(30,31)32/h3-4,7,9,14-16,21,34H,1-2,6,8,10-13H2,(H,35,37)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 627.03 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157024591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).