(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

C24H19F4N5O3S — CID 57335774

IUPAC(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C24H19F4N5O3S/c25-16-7-5-15(6-8-16)13-31-23(34)19-11-17(14-33(19)22-9-10-30-21(12-29)32-22)37(35,36)20-4-2-1-3-18(20)24(26,27)28/h1-10,17,19H,11,13-14H2,(H,31,34)/t17-,19-/m0/s1
InChIKeyGUURLPWFKJDGNV-HKUYNNGSSA-N
MW533.51 g/mol
LogP3.24
Rot. Bonds6

About (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide

(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 57335774) has the molecular formula C24H19F4N5O3S and a molecular weight of 533.51 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
PubChem CID57335774
Molecular FormulaC24H19F4N5O3S
Molecular Weight533.51 g/mol
Exact Mass533.11
IUPAC Name(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C24H19F4N5O3S/c25-16-7-5-15(6-8-16)13-31-23(34)19-11-17(14-33(19)22-9-10-30-21(12-29)32-22)37(35,36)20-4-2-1-3-18(20)24(26,27)28/h1-10,17,19H,11,13-14H2,(H,31,34)/t17-,19-/m0/s1
InChIKeyGUURLPWFKJDGNV-HKUYNNGSSA-N
XLogP3.24
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Gdc-0334
CID 122490062
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[[4-(methylsulfonyl)-phenyl]methyl]-2-piperidineacetamide
CID 16116296
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489391
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2S,4R,5S)-N-[[5-cyano-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489431
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122534006
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 122534008
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide (CID 57335774) is (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
The InChIKey is GUURLPWFKJDGNV-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H19F4N5O3S/c25-16-7-5-15(6-8-16)13-31-23(34)19-11-17(14-33(19)22-9-10-30-21(12-29)32-22)37(35,36)20-4-2-1-3-18(20)24(26,27)28/h1-10,17,19H,11,13-14H2,(H,31,34)/t17-,19-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 533.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyanopyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 57335774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).