5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide

C28H33F3N6O3 — CID 158218361

About 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide

5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide (PubChem CID 158218361) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide
• PubChem CID: 158218361
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide
• SMILES: CCC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3ccc(C(=O)NC)nc3)cc2F)C1
• InChI: InChI=1S/C28H33F3N6O3/c1-3-25(38)37-9-6-22(35-17-7-10-40-11-8-17)20(15-37)27(32)36-24-13-19(26(30)31)18(12-21(24)29)16-4-5-23(34-14-16)28(39)33-2/h4-5,12-14,17,26,35H,3,6-11,15H2,1-2H3,(H2,32,36)(H,33,39)
• InChIKey: GCYCGNOCUNYQSG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 121.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.84
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-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide (CID 158218361) is 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide is CCC(=O)N1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3ccc(C(=O)NC)nc3)cc2F)C1.

What is the InChIKey of 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide?

The InChIKey is GCYCGNOCUNYQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-3-25(38)37-9-6-22(35-17-7-10-40-11-8-17)20(15-37)27(32)36-24-13-19(26(30)31)18(12-21(24)29)16-4-5-23(34-14-16)28(39)33-2/h4-5,12-14,17,26,35H,3,6-11,15H2,1-2H3,(H2,32,36)(H,33,39).

What are the key properties of 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide?

5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 558.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[amino-[4-(oxan-4-ylamino)-1-propanoyl-3,6-dihydro-2H-pyridin-5-yl]methylidene]amino]-2-(difluoromethyl)-5-fluorophenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 158218361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).