(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

C29H28ClF3N10O3 — CID 157025701

IUPAC(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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(NC(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C29H28ClF3N10O3/c30-21-11-17(1-2-19(21)28(46)41-7-3-16(4-8-41)39-27(45)22-12-18(44)13-36-22)38-25-26-37-14-23(43(26)10-6-35-25)20-15-42(9-5-34)40-24(20)29(31,32)33/h1-2,6,10-11,14-16,18,22,36,44H,3-4,7-9,12-13H2,(H,35,38)(H,39,45)/t18-,22+/m1/s1
InChIKeyDFRITQUCIQVXQP-GCJKJVERSA-N
MW657.06 g/mol
LogP2.98
Rot. Bonds7

About (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

(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 (PubChem CID 157025701) has the molecular formula C29H28ClF3N10O3 and a molecular weight of 657.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157025701
Molecular FormulaC29H28ClF3N10O3
Molecular Weight657.06 g/mol
Exact Mass656.20
IUPAC Name(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
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(NC(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C29H28ClF3N10O3/c30-21-11-17(1-2-19(21)28(46)41-7-3-16(4-8-41)39-27(45)22-12-18(44)13-36-22)38-25-26-37-14-23(43(26)10-6-35-25)20-15-42(9-5-34)40-24(20)29(31,32)33/h1-2,6,10-11,14-16,18,22,36,44H,3-4,7-9,12-13H2,(H,35,38)(H,39,45)/t18-,22+/m1/s1
InChIKeyDFRITQUCIQVXQP-GCJKJVERSA-N
XLogP2.98
TPSA165.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.06
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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
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
(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)N5CCC(NC(=O)[C@@H]6C[C@@H](O)CN6)CC5)c(Cl)c4)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of (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?
The InChIKey is DFRITQUCIQVXQP-GCJKJVERSA-N. The full InChI is InChI=1S/C29H28ClF3N10O3/c30-21-11-17(1-2-19(21)28(46)41-7-3-16(4-8-41)39-27(45)22-12-18(44)13-36-22)38-25-26-37-14-23(43(26)10-6-35-25)20-15-42(9-5-34)40-24(20)29(31,32)33/h1-2,6,10-11,14-16,18,22,36,44H,3-4,7-9,12-13H2,(H,35,38)(H,39,45)/t18-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 657.06 g/mol, XLogP of 2.98, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157025701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).