[1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C23H25FN6O — CID 142567161

About [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 142567161) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• PubChem CID: 142567161
• Molecular Formula: C23H25FN6O
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.21
• IUPAC Name: [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2(CNc2ccc(F)cc2C)C3)n1
• InChI: InChI=1S/C23H25FN6O/c1-15-11-18(24)4-5-19(15)25-14-23-12-17(13-23)7-10-29(23)22(31)21-20(6-3-16(2)28-21)30-26-8-9-27-30/h3-6,8-9,11,17,25H,7,10,12-14H2,1-2H3
• InChIKey: XIULTNCXYJRJTK-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The IUPAC name of [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 142567161) is [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The canonical SMILES for [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2(CNc2ccc(F)cc2C)C3)n1.

What is the InChIKey of [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

The InChIKey is XIULTNCXYJRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-15-11-18(24)4-5-19(15)25-14-23-12-17(13-23)7-10-29(23)22(31)21-20(6-3-16(2)28-21)30-26-8-9-27-30/h3-6,8-9,11,17,25H,7,10,12-14H2,1-2H3.

What are the key properties of [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?

[1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 420.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-fluoro-2-methylanilino)methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 142567161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).