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

C29H28ClF3N10O2 — CID 157025092

IUPAC2-[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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1
InChIKeyMTEOJDLBEOYBPN-MSOLQXFVSA-N
MW641.06 g/mol
LogP3.94
Rot. Bonds6

About 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

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 (PubChem CID 157025092) has the molecular formula C29H28ClF3N10O2 and a molecular weight of 641.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID157025092
Molecular FormulaC29H28ClF3N10O2
Molecular Weight641.06 g/mol
Exact Mass640.20
IUPAC Name2-[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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1
InChIKeyMTEOJDLBEOYBPN-MSOLQXFVSA-N
XLogP3.94
TPSA150.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.06
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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
[(1R,3R)-3-aminocyclopentyl]-[4-[2-chloro-4-[[3-[1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]methanone;formic acid
CID 175919911
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-[3-chloro-4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]anilino]imidazo[1,2-a]pyrazin-3-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 157025767
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-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
(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
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-[2-[[(1S,3S)-3-aminocyclopentanecarbonyl]amino]ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
CID 157025533
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCN(C(=O)[C@@H]6CC[C@H](N)C6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is MTEOJDLBEOYBPN-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H28ClF3N10O2/c30-22-14-19(3-4-20(22)28(45)41-11-9-40(10-12-41)27(44)17-1-2-18(35)13-17)38-25-26-37-15-23(43(26)8-6-36-25)21-16-42(7-5-34)39-24(21)29(31,32)33/h3-4,6,8,14-18H,1-2,7,9-13,35H2,(H,36,38)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 641.06 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157025092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).