5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C26H33F3N6O3 — CID 163526610

About 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 163526610) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 163526610
• Molecular Formula: C26H33F3N6O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CNC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(C3C=C(OC)N=CC3)cc2F)C1
• InChI: InChI=1S/C26H33F3N6O3/c1-31-26(36)35-8-4-21(33-16-5-9-38-10-6-16)19(14-35)25(30)34-22-13-18(24(28)29)17(12-20(22)27)15-3-7-32-23(11-15)37-2/h7,11-13,15-16,24,33H,3-6,8-10,14H2,1-2H3,(H2,30,34)(H,31,36)
• InChIKey: DPHVJQPOLIQXBN-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 163526610) is 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is CNC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(C3C=C(OC)N=CC3)cc2F)C1.

What is the InChIKey of 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is DPHVJQPOLIQXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-31-26(36)35-8-4-21(33-16-5-9-38-10-6-16)19(14-35)25(30)34-22-13-18(24(28)29)17(12-20(22)27)15-3-7-32-23(11-15)37-2/h7,11-13,15-16,24,33H,3-6,8-10,14H2,1-2H3,(H2,30,34)(H,31,36).

What are the key properties of 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?

5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N'-[5-(difluoromethyl)-2-fluoro-4-(6-methoxy-3,4-dihydropyridin-4-yl)phenyl]carbamimidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 163526610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).