(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone

C44H40F3N9O2S — CID 158494852

IUPAC(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c1.Cc1nc(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C23H21N5OS.C21H19F3N4O/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20;1-13-6-7-16(21(22,23)24)15(10-13)20(29)28-9-8-14(12-28)26-19-11-25-17-4-2-3-5-18(17)27-19/h2-10,13,17H,11-12,14H2,1H3,(H,26,27);2-7,10-11,14H,8-9,12H2,1H3,(H,26,27)/t17-;14-/m11/s1
InChIKeyHJDOBTBPYCOTIK-YXVKPHOCSA-N
MW815.93 g/mol
LogP8.67
Rot. Bonds7

About (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone

(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone (PubChem CID 158494852) has the molecular formula C44H40F3N9O2S and a molecular weight of 815.93 g/mol. Its IUPAC name is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
PubChem CID158494852
Molecular FormulaC44H40F3N9O2S
Molecular Weight815.93 g/mol
Exact Mass815.30
IUPAC Name(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c1.Cc1nc(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1
InChIInChI=1S/C23H21N5OS.C21H19F3N4O/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20;1-13-6-7-16(21(22,23)24)15(10-13)20(29)28-9-8-14(12-28)26-19-11-25-17-4-2-3-5-18(17)27-19/h2-10,13,17H,11-12,14H2,1H3,(H,26,27);2-7,10-11,14H,8-9,12H2,1H3,(H,26,27)/t17-;14-/m11/s1
InChIKeyHJDOBTBPYCOTIK-YXVKPHOCSA-N
XLogP8.67
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.93
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone 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

US9533987, example 29
CID 135120927
N-[3-(dimethylamino)propyl]-5-isopropyl-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23730610
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 135745779
5-(4-Fluoro-phenyl)-2-methyl-thiazole-4-carboxylic acid [2-(6,7-difluoro-quinoxalin-2-ylamino)-ethyl]-methyl-amide
CID 9911963
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(isoquinolin-1-ylamino)methyl]piperidin-1-yl]methanone
CID 10115508
[5-(4-Fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[(1,5-naphthyridin-2-ylamino)methyl]piperidin-1-yl]methanone
CID 10139541
[2-[[(6,7-Difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 10140813
[2-[[(6,7-Difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 10141603
[2-[[(6,7-Difluoro-3-methylquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10164548
[3-[[(6,7-Difluoroquinoxalin-2-yl)amino]methyl]morpholin-4-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10185320
[2-[[(6,7-Difluoroquinoxalin-2-yl)amino]methyl]piperidin-1-yl]-[2-(dimethylamino)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 10208500
[2-[[(6,7-Difluoroquinoxalin-2-yl)amino]methyl]-4-methylpiperazin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 10239311

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone (CID 158494852) is (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c1.Cc1nc(C(=O)N2CC[C@@H](Nc3cnc4ccccc4n3)C2)c(-c2ccccc2)s1.
What is the InChIKey of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
The InChIKey is HJDOBTBPYCOTIK-YXVKPHOCSA-N. The full InChI is InChI=1S/C23H21N5OS.C21H19F3N4O/c1-15-25-21(22(30-15)16-7-3-2-4-8-16)23(29)28-12-11-17(14-28)26-20-13-24-18-9-5-6-10-19(18)27-20;1-13-6-7-16(21(22,23)24)15(10-13)20(29)28-9-8-14(12-28)26-19-11-25-17-4-2-3-5-18(17)27-19/h2-10,13,17H,11-12,14H2,1H3,(H,26,27);2-7,10-11,14H,8-9,12H2,1H3,(H,26,27)/t17-;14-/m11/s1.
What are the key properties of (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone?
(2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone has a molecular weight of 815.93 g/mol, XLogP of 8.67, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenyl-1,3-thiazol-4-yl)-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone;[5-methyl-2-(trifluoromethyl)phenyl]-[(3R)-3-(quinoxalin-2-ylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 158494852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).