(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide

C25H20F5N5O3S — CID 122534095

IUPAC(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)C[C@H]1F
InChIInChI=1S/C25H20F5N5O3S/c1-13-21(27)7-20(22(13)39(37,38)18-4-2-16(26)3-5-18)23(36)33-12-17-6-19(14(8-31)9-32-17)15-10-34-24(35-11-15)25(28,29)30/h2-6,9-11,13,20-22H,7,12H2,1H3,(H,33,36)/t13-,20+,21+,22?/m0/s1
InChIKeyDKUXDDWFLAXUHK-SXEYPCCQSA-N
MW565.52 g/mol
LogP4.02
Rot. Bonds6

About (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide

(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide (PubChem CID 122534095) has the molecular formula C25H20F5N5O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide
PubChem CID122534095
Molecular FormulaC25H20F5N5O3S
Molecular Weight565.52 g/mol
Exact Mass565.12
IUPAC Name(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide
SMILESC[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)C[C@H]1F
InChIInChI=1S/C25H20F5N5O3S/c1-13-21(27)7-20(22(13)39(37,38)18-4-2-16(26)3-5-18)23(36)33-12-17-6-19(14(8-31)9-32-17)15-10-34-24(35-11-15)25(28,29)30/h2-6,9-11,13,20-22H,7,12H2,1H3,(H,33,36)/t13-,20+,21+,22?/m0/s1
InChIKeyDKUXDDWFLAXUHK-SXEYPCCQSA-N
XLogP4.02
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide (CID 122534095) is (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide is C[C@@H]1C(S(=O)(=O)c2ccc(F)cc2)[C@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)cn2)C[C@H]1F.
What is the InChIKey of (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
The InChIKey is DKUXDDWFLAXUHK-SXEYPCCQSA-N. The full InChI is InChI=1S/C25H20F5N5O3S/c1-13-21(27)7-20(22(13)39(37,38)18-4-2-16(26)3-5-18)23(36)33-12-17-6-19(14(8-31)9-32-17)15-10-34-24(35-11-15)25(28,29)30/h2-6,9-11,13,20-22H,7,12H2,1H3,(H,33,36)/t13-,20+,21+,22?/m0/s1.
What are the key properties of (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide?
(1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-N-[[5-cyano-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 122534095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).