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

C26H22F5N5O2 — CID 155755092

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C26H22F5N5O2/c1-16-22(24(38)33-12-23(37)36-15-25(27,28)10-21(36)11-32)14-35(34-16)13-17-3-2-4-19(9-17)18-5-7-20(8-6-18)26(29,30)31/h2-9,14,21H,10,12-13,15H2,1H3,(H,33,38)/t21-/m0/s1
InChIKeySSCVBYNLEBHIBW-NRFANRHFSA-N
MW531.49 g/mol
LogP4.42
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 155755092) has the molecular formula C26H22F5N5O2 and a molecular weight of 531.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID155755092
Molecular FormulaC26H22F5N5O2
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C26H22F5N5O2/c1-16-22(24(38)33-12-23(37)36-15-25(27,28)10-21(36)11-32)14-35(34-16)13-17-3-2-4-19(9-17)18-5-7-20(8-6-18)26(29,30)31/h2-9,14,21H,10,12-13,15H2,1H3,(H,33,38)/t21-/m0/s1
InChIKeySSCVBYNLEBHIBW-NRFANRHFSA-N
XLogP4.42
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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]-1-[(3-iodophenyl)methyl]pyrazole-4-carboxamide
CID 155754537
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)-1-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 155754808
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-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyridine-4-carboxamide
CID 154976259
5-bromo-1-[(3-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]pyrrole-3-carboxamide
CID 155754629
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3-iodophenyl)methyl]pyrrole-3-carboxamide
CID 155754843
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-pyridin-3-ylpyridine-4-carboxamide
CID 138683728
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1-[(3,4-dichlorophenyl)methyl]-5-methylpyrrole-3-carboxamide
CID 155754557
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-(2,6-difluorophenyl)pyridine-4-carboxamide
CID 138683833
ethyl N-[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate
CID 155754765
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxamide
CID 138683825

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 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) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1nn(Cc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C(=O)NCC(=O)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is SSCVBYNLEBHIBW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F5N5O2/c1-16-22(24(38)33-12-23(37)36-15-25(27,28)10-21(36)11-32)14-35(34-16)13-17-3-2-4-19(9-17)18-5-7-20(8-6-18)26(29,30)31/h2-9,14,21H,10,12-13,15H2,1H3,(H,33,38)/t21-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 531.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-1-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155755092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).