1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C25H26F4N4O4S — CID 123912447

About 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123912447) has the molecular formula C25H26F4N4O4S and a molecular weight of 554.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123912447
• Molecular Formula: C25H26F4N4O4S
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C/C(=C\CC(=C)C(F)(F)F)c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)ncc1OC
• InChI: InChI=1S/C25H26F4N4O4S/c1-16(25(27,28)29)5-6-17(13-30)21-12-19(31-15-23(21)37-2)14-32-24(34)22-4-3-11-33(22)38(35,36)20-9-7-18(26)8-10-20/h6-10,12-13,15,22,30H,1,3-5,11,14H2,2H3,(H,32,34)/b17-6+,30-13+
• InChIKey: MAXHYPXMYUADPT-RNAOGORDSA-N
• XLogP: 4.24
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123912447) is 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is [H]/N=C/C(=C\CC(=C)C(F)(F)F)c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)ncc1OC.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is MAXHYPXMYUADPT-RNAOGORDSA-N. The full InChI is InChI=1S/C25H26F4N4O4S/c1-16(25(27,28)29)5-6-17(13-30)21-12-19(31-15-23(21)37-2)14-32-24(34)22-4-3-11-33(22)38(35,36)20-9-7-18(26)8-10-20/h6-10,12-13,15,22,30H,1,3-5,11,14H2,2H3,(H,32,34)/b17-6+,30-13+.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[[4-[(2Z)-1-imino-5-(trifluoromethyl)hexa-2,5-dien-2-yl]-5-methoxy-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123912447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).