7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C26H20ClF2N5O2 — CID 59834834

About 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 59834834) has the molecular formula C26H20ClF2N5O2 and a molecular weight of 507.93 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 59834834
• Molecular Formula: C26H20ClF2N5O2
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.13
• IUPAC Name: 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: CC(F)(F)c1ccc(Cn2nc3c(-c4ccc(CO)cc4)c(-c4ccc(Cl)cc4)ncn3c2=O)cn1
• InChI: InChI=1S/C26H20ClF2N5O2/c1-26(28,29)21-11-4-17(12-30-21)13-34-25(36)33-15-31-23(19-7-9-20(27)10-8-19)22(24(33)32-34)18-5-2-16(14-35)3-6-18/h2-12,15,35H,13-14H2,1H3
• InChIKey: KMAAAHVZZBFKMQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 85.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 59834834) is 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CC(F)(F)c1ccc(Cn2nc3c(-c4ccc(CO)cc4)c(-c4ccc(Cl)cc4)ncn3c2=O)cn1.

What is the InChIKey of 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is KMAAAHVZZBFKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5O2/c1-26(28,29)21-11-4-17(12-30-21)13-34-25(36)33-15-31-23(19-7-9-20(27)10-8-19)22(24(33)32-34)18-5-2-16(14-35)3-6-18/h2-12,15,35H,13-14H2,1H3.

What are the key properties of 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 507.93 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 59834834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).