4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile

C25H21F3N6O — CID 123447321

About 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile

4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile (PubChem CID 123447321) has the molecular formula C25H21F3N6O and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile
• PubChem CID: 123447321
• Molecular Formula: C25H21F3N6O
• Molecular Weight: 478.48 g/mol
• Exact Mass: 478.17
• IUPAC Name: 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ncccn2)c(C(=O)N2C(CNc3ccc(C(F)(F)F)cn3)CC3CC2C3)c1
• InChI: InChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-22(32-13-17)33-14-19-10-16-8-18(9-16)34(19)24(35)21-11-15(12-29)2-4-20(21)23-30-6-1-7-31-23/h1-7,11,13,16,18-19H,8-10,14H2,(H,32,33)
• InChIKey: CGRHPPRHARZRFO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 94.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile?

The IUPAC name of 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile (CID 123447321) is 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile.

What is the SMILES notation for 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile?

The canonical SMILES for 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile is N#Cc1ccc(-c2ncccn2)c(C(=O)N2C(CNc3ccc(C(F)(F)F)cn3)CC3CC2C3)c1.

What is the InChIKey of 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile?

The InChIKey is CGRHPPRHARZRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O/c26-25(27,28)17-3-5-22(32-13-17)33-14-19-10-16-8-18(9-16)34(19)24(35)21-11-15(12-29)2-4-20(21)23-30-6-1-7-31-23/h1-7,11,13,16,18-19H,8-10,14H2,(H,32,33).

What are the key properties of 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile?

4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile is sourced from PubChem (CID 123447321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).