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

C23H29F3N6O — CID 139398411

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

N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398411) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 139398411
• Molecular Formula: C23H29F3N6O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.24
• IUPAC Name: N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: CN1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3cnn(C)c3)cc2F)C1
• InChI: InChI=1S/C23H29F3N6O/c1-31-6-3-20(29-15-4-7-33-8-5-15)18(13-31)23(27)30-21-10-17(22(25)26)16(9-19(21)24)14-11-28-32(2)12-14/h9-12,15,22,29H,3-8,13H2,1-2H3,(H2,27,30)
• InChIKey: BSVZHFPQRFFMSH-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 80.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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 N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398411) is N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

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

The canonical SMILES for N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CN1CCC(NC2CCOCC2)=C(/C(N)=N/c2cc(C(F)F)c(-c3cnn(C)c3)cc2F)C1.

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

The InChIKey is BSVZHFPQRFFMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-31-6-3-20(29-15-4-7-33-8-5-15)18(13-31)23(27)30-21-10-17(22(25)26)16(9-19(21)24)14-11-28-32(2)12-14/h9-12,15,22,29H,3-8,13H2,1-2H3,(H2,27,30).

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

N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 462.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(difluoromethyl)-2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-1-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).