ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C25H27F4N5O3S — CID 145136697

IUPACethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2O)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O3S.C2H6/c1-13-2-7-19(32(13)36(35)17-5-3-16(24)4-6-17)21(34)29-9-14-8-18(28-12-20(14)33)15-10-30-22(31-11-15)23(25,26)27;1-2/h3-6,8,10-13,19,33H,2,7,9H2,1H3,(H,29,34);1-2H3
InChIKeyZOEJZWGQWKNHHT-UHFFFAOYSA-N
MW553.58 g/mol
LogP4.62
Rot. Bonds6

About ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136697) has the molecular formula C25H27F4N5O3S and a molecular weight of 553.58 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID145136697
Molecular FormulaC25H27F4N5O3S
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC Nameethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2O)N1S(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21F4N5O3S.C2H6/c1-13-2-7-19(32(13)36(35)17-5-3-16(24)4-6-17)21(34)29-9-14-8-18(28-12-20(14)33)15-10-30-22(31-11-15)23(25,26)27;1-2/h3-6,8,10-13,19,33H,2,7,9H2,1H3,(H,29,34);1-2H3
InChIKeyZOEJZWGQWKNHHT-UHFFFAOYSA-N
XLogP4.62
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-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

Related Compounds

(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-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
US11236046, Example 186
CID 118019693
(2S,4R)-4-fluoro-1-(4-fluorophenylsulfonyl)-N-((5-methoxy-2-(2-(trifluoromethyl)pyrimidin-5-yl)pyridin-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019745
US11236046, Example 188
CID 118020012
US10597383, Example 15
CID 134191879
4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008693
(2R,4R)-4-fluoro-N-[[5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118008695
(2S,4R)-4-fluoro-N-[[2-methoxy-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019945
(2S,4R)-4-fluoro-N-([5-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)pyrrolidine-2-carboxamide
CID 118019966
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 118020003
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-hydroxy-4-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 118020004

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 145136697) is ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is CC.CC1CCC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2O)N1S(=O)c1ccc(F)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is ZOEJZWGQWKNHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3S.C2H6/c1-13-2-7-19(32(13)36(35)17-5-3-16(24)4-6-17)21(34)29-9-14-8-18(28-12-20(14)33)15-10-30-22(31-11-15)23(25,26)27;1-2/h3-6,8,10-13,19,33H,2,7,9H2,1H3,(H,29,34);1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?
ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)sulfinyl-N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).