N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C25H31F3N6O2 — CID 121373741

About N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 121373741) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 121373741
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: CNN1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3ccnc(OC)c3)cc2F)C1
• InChI: InChI=1S/C25H31F3N6O2/c1-30-34-8-4-21(32-16-5-9-36-10-6-16)19(14-34)25(29)33-22-13-18(24(27)28)17(12-20(22)26)15-3-7-31-23(11-15)35-2/h3,7,11-13,16,24,30,32H,4-6,8-10,14H2,1-2H3,(H2,29,33)
• InChIKey: RYMRNNDPSGTRNK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 97.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 121373741) is N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNN1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3ccnc(OC)c3)cc2F)C1.

What is the InChIKey of N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is RYMRNNDPSGTRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-30-34-8-4-21(32-16-5-9-36-10-6-16)19(14-34)25(29)33-22-13-18(24(27)28)17(12-20(22)26)15-3-7-31-23(11-15)35-2/h3,7,11-13,16,24,30,32H,4-6,8-10,14H2,1-2H3,(H2,29,33).

What are the key properties of N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 504.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(difluoromethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-1-(methylamino)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 121373741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).