[6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone

C23H19F4N5O — CID 138106832

About [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone

[6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone (PubChem CID 138106832) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
• PubChem CID: 138106832
• Molecular Formula: C23H19F4N5O
• Molecular Weight: 457.43 g/mol
• Exact Mass: 457.15
• IUPAC Name: [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
• SMILES: O=C(c1ccccc1-c1ncc(F)cn1)N1CC2CC(Nc3ncc(C(F)F)cc3F)C1C2
• InChI: InChI=1S/C23H19F4N5O/c24-14-9-29-21(30-10-14)15-3-1-2-4-16(15)23(33)32-11-12-5-18(19(32)6-12)31-22-17(25)7-13(8-28-22)20(26)27/h1-4,7-10,12,18-20H,5-6,11H2,(H,28,31)
• InChIKey: KSGKAJVGQGITNG-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.43
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?

The IUPAC name of [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone (CID 138106832) is [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone.

What is the SMILES notation for [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?

The canonical SMILES for [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone is O=C(c1ccccc1-c1ncc(F)cn1)N1CC2CC(Nc3ncc(C(F)F)cc3F)C1C2.

What is the InChIKey of [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?

The InChIKey is KSGKAJVGQGITNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-14-9-29-21(30-10-14)15-3-1-2-4-16(15)23(33)32-11-12-5-18(19(32)6-12)31-22-17(25)7-13(8-28-22)20(26)27/h1-4,7-10,12,18-20H,5-6,11H2,(H,28,31).

What are the key properties of [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone?

[6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone has a molecular weight of 457.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone is sourced from PubChem (CID 138106832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).