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

C19H14F2N4OS — CID 135918482

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

3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (PubChem CID 135918482) has the molecular formula C19H14F2N4OS and a molecular weight of 384.41 g/mol. Its IUPAC name is 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• PubChem CID: 135918482
• Molecular Formula: C19H14F2N4OS
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.09
• IUPAC Name: 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
• SMILES: N#Cc1cc(F)c(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)c(F)c1
• InChI: InChI=1S/C19H14F2N4OS/c20-14-6-11(8-22)7-15(21)12(14)9-25-4-3-16-13(10-25)19(26)24-18(23-16)17-2-1-5-27-17/h1-2,5-7H,3-4,9-10H2,(H,23,24,26)
• InChIKey: QOFIEWITCBFELR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile (CID 135918482) is 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile.

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

The canonical SMILES for 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is N#Cc1cc(F)c(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)c(F)c1.

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

The InChIKey is QOFIEWITCBFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4OS/c20-14-6-11(8-22)7-15(21)12(14)9-25-4-3-16-13(10-25)19(26)24-18(23-16)17-2-1-5-27-17/h1-2,5-7H,3-4,9-10H2,(H,23,24,26).

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

3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile has a molecular weight of 384.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile is sourced from PubChem (CID 135918482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).