2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

C29H31F3N8O2 — CID 58563452

IUPAC2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-20-27(12-21(16-35-20)13-28(41)25-15-23(4-5-34-25)29(30,31)32)40-19-26(36-37-40)22-14-24(18-33-17-22)39-9-7-38(8-10-39)6-3-11-42-2/h4-5,12,14-19H,3,6-11,13H2,1-2H3
InChIKeyHNVGYAZAJUHPKK-UHFFFAOYSA-N
MW580.62 g/mol
LogP4.03
Rot. Bonds10

About 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone

2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 58563452) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID58563452
Molecular FormulaC29H31F3N8O2
Molecular Weight580.62 g/mol
Exact Mass580.25
IUPAC Name2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCOCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
InChIInChI=1S/C29H31F3N8O2/c1-20-27(12-21(16-35-20)13-28(41)25-15-23(4-5-34-25)29(30,31)32)40-19-26(36-37-40)22-14-24(18-33-17-22)39-9-7-38(8-10-39)6-3-11-42-2/h4-5,12,14-19H,3,6-11,13H2,1-2H3
InChIKeyHNVGYAZAJUHPKK-UHFFFAOYSA-N
XLogP4.03
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.62
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 58563452) is 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is COCCCN1CCN(c2cncc(-c3cn(-c4cc(CC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.
What is the InChIKey of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is HNVGYAZAJUHPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c1-20-27(12-21(16-35-20)13-28(41)25-15-23(4-5-34-25)29(30,31)32)40-19-26(36-37-40)22-14-24(18-33-17-22)39-9-7-38(8-10-39)6-3-11-42-2/h4-5,12,14-19H,3,6-11,13H2,1-2H3.
What are the key properties of 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone?
2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 580.62 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58563452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).