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

C24H21F5N4O2S — CID 139563804

IUPAC(5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F5N4O2S/c1-14-2-9-21(33(14)36(35)19-6-4-18(25)5-7-19)22(34)30-11-16-10-15(3-8-20(16)26)17-12-31-23(32-13-17)24(27,28)29/h3-8,10,12-14,21H,2,9,11H2,1H3,(H,30,34)/t14-,21?,36?/m0/s1
InChIKeyGTLVIJRGAQKJRS-GNRFWUBSSA-N
MW524.52 g/mol
LogP4.63
Rot. Bonds6

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

(5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 139563804) has the molecular formula C24H21F5N4O2S and a molecular weight of 524.52 g/mol. Its IUPAC name is (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID139563804
Molecular FormulaC24H21F5N4O2S
Molecular Weight524.52 g/mol
Exact Mass524.13
IUPAC Name(5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESC[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F5N4O2S/c1-14-2-9-21(33(14)36(35)19-6-4-18(25)5-7-19)22(34)30-11-16-10-15(3-8-20(16)26)17-12-31-23(32-13-17)24(27,28)29/h3-8,10,12-14,21H,2,9,11H2,1H3,(H,30,34)/t14-,21?,36?/m0/s1
InChIKeyGTLVIJRGAQKJRS-GNRFWUBSSA-N
XLogP4.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 139563804) is (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc2F)N1S(=O)c1ccc(F)cc1.
What is the InChIKey of (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is GTLVIJRGAQKJRS-GNRFWUBSSA-N. The full InChI is InChI=1S/C24H21F5N4O2S/c1-14-2-9-21(33(14)36(35)19-6-4-18(25)5-7-19)22(34)30-11-16-10-15(3-8-20(16)26)17-12-31-23(32-13-17)24(27,28)29/h3-8,10,12-14,21H,2,9,11H2,1H3,(H,30,34)/t14-,21?,36?/m0/s1.
What are the key properties of (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide?
(5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-fluorophenyl)sulfinyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139563804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).