(5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide

C25H34F5N5O2 — CID 143827466

About (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide

(5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide (PubChem CID 143827466) has the molecular formula C25H34F5N5O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide.

Molecular Properties

• Compound Name: (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide
• PubChem CID: 143827466
• Molecular Formula: C25H34F5N5O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.26
• IUPAC Name: (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide
• SMILES: C/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)NCCn1c(C(F)F)nc(C(=O)N2CCCCC2)c1C
• InChI: InChI=1S/C25H34F5N5O2/c1-15(26)11-18(20(28)12-16(2)27)13-19(31)14-21(36)32-7-10-35-17(3)22(33-24(35)23(29)30)25(37)34-8-5-4-6-9-34/h11-12,19,23H,4-10,13-14,31H2,1-3H3,(H,32,36)/b15-11+,16-12+,20-18-
• InChIKey: YXJAXMGXMYUKJS-AVMGHPOTSA-N
• XLogP: 4.95
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide?

The IUPAC name of (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide (CID 143827466) is (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide.

What is the SMILES notation for (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide?

The canonical SMILES for (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide is C/C(F)=C\C(F)=C(/C=C(\C)F)CC(N)CC(=O)NCCn1c(C(F)F)nc(C(=O)N2CCCCC2)c1C.

What is the InChIKey of (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide?

The InChIKey is YXJAXMGXMYUKJS-AVMGHPOTSA-N. The full InChI is InChI=1S/C25H34F5N5O2/c1-15(26)11-18(20(28)12-16(2)27)13-19(31)14-21(36)32-7-10-35-17(3)22(33-24(35)23(29)30)25(37)34-8-5-4-6-9-34/h11-12,19,23H,4-10,13-14,31H2,1-3H3,(H,32,36)/b15-11+,16-12+,20-18-.

What are the key properties of (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide?

(5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide has a molecular weight of 531.57 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,7E)-3-amino-N-[2-[2-(difluoromethyl)-5-methyl-4-(piperidine-1-carbonyl)imidazol-1-yl]ethyl]-6,8-difluoro-5-[(E)-2-fluoroprop-1-enyl]nona-5,7-dienamide is sourced from PubChem (CID 143827466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).