3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile

C27H20F3N5O — CID 135945374

About 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile

3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile (PubChem CID 135945374) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile
• PubChem CID: 135945374
• Molecular Formula: C27H20F3N5O
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.16
• IUPAC Name: 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)cn2)c1
• InChI: InChI=1S/C27H20F3N5O/c28-27(29,30)21-7-5-19(6-8-21)25-33-24-10-11-35(16-22(24)26(36)34-25)15-18-4-9-23(32-14-18)20-3-1-2-17(12-20)13-31/h1-9,12,14H,10-11,15-16H2,(H,33,34,36)
• InChIKey: WFKINBXIZNXBRW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile?

The IUPAC name of 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile (CID 135945374) is 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc(CN3CCc4nc(-c5ccc(C(F)(F)F)cc5)[nH]c(=O)c4C3)cn2)c1.

What is the InChIKey of 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile?

The InChIKey is WFKINBXIZNXBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c28-27(29,30)21-7-5-19(6-8-21)25-33-24-10-11-35(16-22(24)26(36)34-25)15-18-4-9-23(32-14-18)20-3-1-2-17(12-20)13-31/h1-9,12,14H,10-11,15-16H2,(H,33,34,36).

What are the key properties of 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile?

3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 487.49 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 135945374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).