3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

C34H27ClFN7O2 — CID 146307396

About 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (PubChem CID 146307396) has the molecular formula C34H27ClFN7O2 and a molecular weight of 620.09 g/mol. Its IUPAC name is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
• PubChem CID: 146307396
• Molecular Formula: C34H27ClFN7O2
• Molecular Weight: 620.09 g/mol
• Exact Mass: 619.19
• IUPAC Name: 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3F)cn3nc(Cc4ncccc4Cl)nc23)cc1
• InChI: InChI=1S/C34H27ClFN7O2/c1-44-25-12-8-22(9-13-25)19-42(20-23-10-14-26(45-2)15-11-23)33-34-40-31(17-29-28(35)7-4-16-38-29)41-43(34)21-30(39-33)27-6-3-5-24(18-37)32(27)36/h3-16,21H,17,19-20H2,1-2H3
• InChIKey: WRSOZIWRNIFGDA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 101.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.09
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The IUPAC name of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile (CID 146307396) is 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The canonical SMILES for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(-c3cccc(C#N)c3F)cn3nc(Cc4ncccc4Cl)nc23)cc1.

What is the InChIKey of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

The InChIKey is WRSOZIWRNIFGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClFN7O2/c1-44-25-12-8-22(9-13-25)19-42(20-23-10-14-26(45-2)15-11-23)33-34-40-31(17-29-28(35)7-4-16-38-29)41-43(34)21-30(39-33)27-6-3-5-24(18-37)32(27)36/h3-16,21H,17,19-20H2,1-2H3.

What are the key properties of 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile?

3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile has a molecular weight of 620.09 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[bis[(4-methoxyphenyl)methyl]amino]-2-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 146307396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).