[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

IUPAC[6-[[5-(difluoromethyl)-3-fluoro-2-pyridinyl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1CC2CC(Nc3ncc(C(F)F)cc3F)C1C2
InChIInChI=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)
InChIKeyKSGKAJVGQGITNG-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.47
Rot. Bonds5

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 CID138106832
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
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
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1CC2CC(Nc3ncc(C(F)F)cc3F)C1C2
InChIInChI=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)
InChIKeyKSGKAJVGQGITNG-UHFFFAOYSA-N
XLogP4.47
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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).