N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide

C29H33F2N7O2 — CID 155730055

About N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide

N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide (PubChem CID 155730055) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide
• PubChem CID: 155730055
• Molecular Formula: C29H33F2N7O2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide
• SMILES: C=C/C=C(\C=C(/CN(C)Cc1ccc(-c2nnc(C(F)F)o2)cn1)N(C=O)C1CCN(C)CC1)c1ccncc1
• InChI: InChI=1S/C29H33F2N7O2/c1-4-5-22(21-8-12-32-13-9-21)16-26(38(20-39)25-10-14-36(2)15-11-25)19-37(3)18-24-7-6-23(17-33-24)28-34-35-29(40-28)27(30)31/h4-9,12-13,16-17,20,25,27H,1,10-11,14-15,18-19H2,2-3H3/b22-5+,26-16+
• InChIKey: LURDEVVNBAMMDW-BSNVGPQBSA-N
• XLogP: 4.60
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide?

The IUPAC name of N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide (CID 155730055) is N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide.

What is the SMILES notation for N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide?

The canonical SMILES for N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide is C=C/C=C(\C=C(/CN(C)Cc1ccc(-c2nnc(C(F)F)o2)cn1)N(C=O)C1CCN(C)CC1)c1ccncc1.

What is the InChIKey of N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide?

The InChIKey is LURDEVVNBAMMDW-BSNVGPQBSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-4-5-22(21-8-12-32-13-9-21)16-26(38(20-39)25-10-14-36(2)15-11-25)19-37(3)18-24-7-6-23(17-33-24)28-34-35-29(40-28)27(30)31/h4-9,12-13,16-17,20,25,27H,1,10-11,14-15,18-19H2,2-3H3/b22-5+,26-16+.

What are the key properties of N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide?

N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide has a molecular weight of 549.63 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl-methylamino]-4-pyridin-4-ylhepta-2,4,6-trien-2-yl]-N-(1-methylpiperidin-4-yl)formamide is sourced from PubChem (CID 155730055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).