N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide

C20H16F8N6O4S — CID 155754808

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cn(Cc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H16F8N6O4S/c21-18(22)5-13(6-29)34(10-18)15(35)7-30-17(36)14-9-33(31-16(14)19(23,24)25)8-11-1-3-12(4-2-11)32-39(37,38)20(26,27)28/h1-4,9,13,32H,5,7-8,10H2,(H,30,36)/t13-/m0/s1
InChIKeyPTAHRUGIKMJBBI-ZDUSSCGKSA-N
MW588.44 g/mol
LogP2.70
Rot. Bonds7

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 155754808) has the molecular formula C20H16F8N6O4S and a molecular weight of 588.44 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID155754808
Molecular FormulaC20H16F8N6O4S
Molecular Weight588.44 g/mol
Exact Mass588.08
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cn(Cc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nc1C(F)(F)F
InChIInChI=1S/C20H16F8N6O4S/c21-18(22)5-13(6-29)34(10-18)15(35)7-30-17(36)14-9-33(31-16(14)19(23,24)25)8-11-1-3-12(4-2-11)32-39(37,38)20(26,27)28/h1-4,9,13,32H,5,7-8,10H2,(H,30,36)/t13-/m0/s1
InChIKeyPTAHRUGIKMJBBI-ZDUSSCGKSA-N
XLogP2.70
TPSA137.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(4-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754630
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 155754759
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 155755092
ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
CID 155754765
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754729
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 151443823
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
CID 155754557
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(diethylamino)pyridine-4-carboxamide
CID 138683753
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
CID 155754731

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide (CID 155754808) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1cn(Cc2ccc(NS(=O)(=O)C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PTAHRUGIKMJBBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16F8N6O4S/c21-18(22)5-13(6-29)34(10-18)15(35)7-30-17(36)14-9-33(31-16(14)19(23,24)25)8-11-1-3-12(4-2-11)32-39(37,38)20(26,27)28/h1-4,9,13,32H,5,7-8,10H2,(H,30,36)/t13-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 588.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155754808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).