N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide

C28H34F5N5O4S2 — CID 175149989

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3C[C@@H](NC4CCC(C(F)(F)F)CC4)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C28H34F5N5O4S2/c1-2-44(40,41)22-9-3-17(4-10-22)23(11-12-34)37-25(39)24-14-35-27(43-24)38-15-20(13-21(38)16-42-26(29)30)36-19-7-5-18(6-8-19)28(31,32)33/h3-4,9-10,14,18-21,23,26,36H,2,5-8,11,13,15-16H2,1H3,(H,37,39)/t18?,19?,20-,21-,23-/m0/s1
InChIKeyYQFVCYGZEAZVDR-YKLUDHTBSA-N
MW663.74 g/mol
LogP5.22
Rot. Bonds12

About N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 175149989) has the molecular formula C28H34F5N5O4S2 and a molecular weight of 663.74 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID175149989
Molecular FormulaC28H34F5N5O4S2
Molecular Weight663.74 g/mol
Exact Mass663.20
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3C[C@@H](NC4CCC(C(F)(F)F)CC4)C[C@H]3COC(F)F)s2)cc1
InChIInChI=1S/C28H34F5N5O4S2/c1-2-44(40,41)22-9-3-17(4-10-22)23(11-12-34)37-25(39)24-14-35-27(43-24)38-15-20(13-21(38)16-42-26(29)30)36-19-7-5-18(6-8-19)28(31,32)33/h3-4,9-10,14,18-21,23,26,36H,2,5-8,11,13,15-16H2,1H3,(H,37,39)/t18?,19?,20-,21-,23-/m0/s1
InChIKeyYQFVCYGZEAZVDR-YKLUDHTBSA-N
XLogP5.22
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide (CID 175149989) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2cnc(N3C[C@@H](NC4CCC(C(F)(F)F)CC4)C[C@H]3COC(F)F)s2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is YQFVCYGZEAZVDR-YKLUDHTBSA-N. The full InChI is InChI=1S/C28H34F5N5O4S2/c1-2-44(40,41)22-9-3-17(4-10-22)23(11-12-34)37-25(39)24-14-35-27(43-24)38-15-20(13-21(38)16-42-26(29)30)36-19-7-5-18(6-8-19)28(31,32)33/h3-4,9-10,14,18-21,23,26,36H,2,5-8,11,13,15-16H2,1H3,(H,37,39)/t18?,19?,20-,21-,23-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175149989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).