(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide

C26H28F3N9O3 — CID 157025023

IUPAC(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C26H28F3N9O3/c1-2-14-9-15(3-4-17(14)24(40)31-5-6-32-25(41)19-10-16(39)11-33-19)36-22-23-34-13-20(38(23)8-7-30-22)18-12-35-37-21(18)26(27,28)29/h3-4,7-9,12-13,16,19,33,39H,2,5-6,10-11H2,1H3,(H,30,36)(H,31,40)(H,32,41)(H,35,37)/t16-,19+/m1/s1
InChIKeyMZLMGUDGUNFSJW-APWZRJJASA-N
MW571.56 g/mol
LogP2.01
Rot. Bonds9

About (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 157025023) has the molecular formula C26H28F3N9O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID157025023
Molecular FormulaC26H28F3N9O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC Name(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C26H28F3N9O3/c1-2-14-9-15(3-4-17(14)24(40)31-5-6-32-25(41)19-10-16(39)11-33-19)36-22-23-34-13-20(38(23)8-7-30-22)18-12-35-37-21(18)26(27,28)29/h3-4,7-9,12-13,16,19,33,39H,2,5-6,10-11H2,1H3,(H,30,36)(H,31,40)(H,32,41)(H,35,37)/t16-,19+/m1/s1
InChIKeyMZLMGUDGUNFSJW-APWZRJJASA-N
XLogP2.01
TPSA161.36 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 52.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

CID 71451818
CID 71451818
[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 56669088
N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71449993
7-[[4-[4-[(2S,4S)-4-hydroxy-1-methylpyrrolidin-2-yl]pyrazol-1-yl]pyrimidin-2-yl]amino]-N,3-dimethylimidazo[1,5-a]pyridine-1-carboxamide
CID 162665790
P21d hydrochloride
CID 56682557
2-fluoro-N-[3-(1-hydroxyethyl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609215
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-7-phenylimidazo[1,2-a]pyridin-8-yl]-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 122609259
[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 53484170
(2,2-dimethylpiperazin-1-yl)-[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]methanone
CID 53484182
[4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 56658841
[2-cyclopropyl-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 56658842
(3,3-dimethylpiperazin-1-yl)-[3-fluoro-4-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]methanone
CID 56662182

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 157025023) is (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CCc1cc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)ccc1C(=O)NCCNC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MZLMGUDGUNFSJW-APWZRJJASA-N. The full InChI is InChI=1S/C26H28F3N9O3/c1-2-14-9-15(3-4-17(14)24(40)31-5-6-32-25(41)19-10-16(39)11-33-19)36-22-23-34-13-20(38(23)8-7-30-22)18-12-35-37-21(18)26(27,28)29/h3-4,7-9,12-13,16,19,33,39H,2,5-6,10-11H2,1H3,(H,30,36)(H,31,40)(H,32,41)(H,35,37)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 2.01, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-[[2-ethyl-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 157025023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).