2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

C19H15F6N5O3S — CID 57334742

IUPAC2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)12-8-27-15(7-26)29-16(12)30-6-5-11(9-30)34(32,33)14-4-2-1-3-13(14)19(23,24)25/h1-4,8,11H,5-6,9-10H2,(H,28,31)/t11-/m0/s1
InChIKeyNSKMOIAOEPXGGF-NSHDSACASA-N
MW507.42 g/mol
LogP2.71
Rot. Bonds5

About 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 57334742) has the molecular formula C19H15F6N5O3S and a molecular weight of 507.42 g/mol. Its IUPAC name is 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID57334742
Molecular FormulaC19H15F6N5O3S
Molecular Weight507.42 g/mol
Exact Mass507.08
IUPAC Name2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)12-8-27-15(7-26)29-16(12)30-6-5-11(9-30)34(32,33)14-4-2-1-3-13(14)19(23,24)25/h1-4,8,11H,5-6,9-10H2,(H,28,31)/t11-/m0/s1
InChIKeyNSKMOIAOEPXGGF-NSHDSACASA-N
XLogP2.71
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334590
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 57334592
2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334593
2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334741
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 57334743
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334744
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335345
5-fluoro-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 57335349
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335637
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolidine-2-carboxamide
CID 57335639
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N,N-diethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 57335640

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 57334742) is 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCC(F)(F)F)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is NSKMOIAOEPXGGF-NSHDSACASA-N. The full InChI is InChI=1S/C19H15F6N5O3S/c20-18(21,22)10-28-17(31)12-8-27-15(7-26)29-16(12)30-6-5-11(9-30)34(32,33)14-4-2-1-3-13(14)19(23,24)25/h1-4,8,11H,5-6,9-10H2,(H,28,31)/t11-/m0/s1.
What are the key properties of 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 507.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,2,2-trifluoroethyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).