ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C23H26F4N6O4S — CID 144826185

About ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826185) has the molecular formula C23H26F4N6O4S and a molecular weight of 558.56 g/mol. Its IUPAC name is ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 144826185
• Molecular Formula: C23H26F4N6O4S
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.17
• IUPAC Name: ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H20F4N6O4S.C2H6/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16;1-2/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32);1-2H3/t17-;/m0./s1
• InChIKey: QBLFVTOMXXZPEK-LMOVPXPDSA-N
• XLogP: 3.32
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826185) is ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is CC.COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QBLFVTOMXXZPEK-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H20F4N6O4S.C2H6/c1-35-19-13(12-30(29-19)15-10-27-20(28-11-15)21(23,24)25)9-26-18(32)17-3-2-8-31(17)36(33,34)16-6-4-14(22)5-7-16;1-2/h4-7,10-12,17H,2-3,8-9H2,1H3,(H,26,32);1-2H3/t17-;/m0./s1.

What are the key properties of ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?

ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).