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

C23H20F5N5O3S — CID 122534008

IUPAC(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F5N5O3S/c1-13-19(25)9-20(33(13)37(35,36)18-4-2-16(24)3-5-18)21(34)30-12-17-8-14(6-7-29-17)15-10-31-22(32-11-15)23(26,27)28/h2-8,10-11,13,19-20H,9,12H2,1H3,(H,30,34)/t13-,19+,20-/m0/s1
InChIKeyCBEQYPJASLPYCV-SVIJTADQSA-N
MW541.50 g/mol
LogP3.50
Rot. Bonds6

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

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122534008) has the molecular formula C23H20F5N5O3S and a molecular weight of 541.50 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122534008
Molecular FormulaC23H20F5N5O3S
Molecular Weight541.50 g/mol
Exact Mass541.12
IUPAC Name(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccn2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H20F5N5O3S/c1-13-19(25)9-20(33(13)37(35,36)18-4-2-16(24)3-5-18)21(34)30-12-17-8-14(6-7-29-17)15-10-31-22(32-11-15)23(26,27)28/h2-8,10-11,13,19-20H,9,12H2,1H3,(H,30,34)/t13-,19+,20-/m0/s1
InChIKeyCBEQYPJASLPYCV-SVIJTADQSA-N
XLogP3.50
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 122534008) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ccn2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CBEQYPJASLPYCV-SVIJTADQSA-N. The full InChI is InChI=1S/C23H20F5N5O3S/c1-13-19(25)9-20(33(13)37(35,36)18-4-2-16(24)3-5-18)21(34)30-12-17-8-14(6-7-29-17)15-10-31-22(32-11-15)23(26,27)28/h2-8,10-11,13,19-20H,9,12H2,1H3,(H,30,34)/t13-,19+,20-/m0/s1.
What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122534008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).