(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

C24H20F6N4O3S — CID 118019698

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)18-5-3-17(25)4-6-18)21(35)31-10-15-8-14(2-7-19(15)26)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35)/t20-,23+/m0/s1
InChIKeyKDMQTXGHOYJLOQ-NZQKXSOJSA-N
MW558.50 g/mol
LogP4.25
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 118019698) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID118019698
Molecular FormulaC24H20F6N4O3S
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)18-5-3-17(25)4-6-18)21(35)31-10-15-8-14(2-7-19(15)26)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35)/t20-,23+/m0/s1
InChIKeyKDMQTXGHOYJLOQ-NZQKXSOJSA-N
XLogP4.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 118019698) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is C[C@@]1(F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is KDMQTXGHOYJLOQ-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)18-5-3-17(25)4-6-18)21(35)31-10-15-8-14(2-7-19(15)26)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35)/t20-,23+/m0/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).