2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one

C28H31F3N8O5S — CID 174228122

About 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one

2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 174228122) has the molecular formula C28H31F3N8O5S and a molecular weight of 648.67 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
• PubChem CID: 174228122
• Molecular Formula: C28H31F3N8O5S
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.21
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one
• SMILES: COc1ccc(Cn2ncc(NC(C)COCc3nc4n(n3)CCN(c3ccc(S(C)(=O)=O)cn3)C4)c(C(F)(F)F)c2=O)cc1
• InChI: InChI=1S/C28H31F3N8O5S/c1-18(34-22-13-33-39(27(40)26(22)28(29,30)31)14-19-4-6-20(43-2)7-5-19)16-44-17-23-35-25-15-37(10-11-38(25)36-23)24-9-8-21(12-32-24)45(3,41)42/h4-9,12-13,18,34H,10-11,14-17H2,1-3H3
• InChIKey: FSCRFXXRTUMOJQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 146.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one (CID 174228122) is 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one is COc1ccc(Cn2ncc(NC(C)COCc3nc4n(n3)CCN(c3ccc(S(C)(=O)=O)cn3)C4)c(C(F)(F)F)c2=O)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one?

The InChIKey is FSCRFXXRTUMOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O5S/c1-18(34-22-13-33-39(27(40)26(22)28(29,30)31)14-19-4-6-20(43-2)7-5-19)16-44-17-23-35-25-15-37(10-11-38(25)36-23)24-9-8-21(12-32-24)45(3,41)42/h4-9,12-13,18,34H,10-11,14-17H2,1-3H3.

What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one?

2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 648.67 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-5-[1-[[7-(5-methylsulfonyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]methoxy]propan-2-ylamino]-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 174228122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).