1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C27H24F6N8O — CID 53330557

IUPAC1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H24F6N8O/c1-39-22-15-20(36-21(16-34)25(22)37-38-39)17-3-4-23(19(13-17)27(31,32)33)42-12-2-7-40-8-10-41(11-9-40)24-14-18(5-6-35-24)26(28,29)30/h3-6,13-15H,2,7-12H2,1H3
InChIKeyOCMRERPVUVKEJM-UHFFFAOYSA-N
MW590.53 g/mol
LogP4.93
Rot. Bonds7

About 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53330557) has the molecular formula C27H24F6N8O and a molecular weight of 590.53 g/mol. Its IUPAC name is 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53330557
Molecular FormulaC27H24F6N8O
Molecular Weight590.53 g/mol
Exact Mass590.20
IUPAC Name1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H24F6N8O/c1-39-22-15-20(36-21(16-34)25(22)37-38-39)17-3-4-23(19(13-17)27(31,32)33)42-12-2-7-40-8-10-41(11-9-40)24-14-18(5-6-35-24)26(28,29)30/h3-6,13-15H,2,7-12H2,1H3
InChIKeyOCMRERPVUVKEJM-UHFFFAOYSA-N
XLogP4.93
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53330557) is 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is OCMRERPVUVKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N8O/c1-39-22-15-20(36-21(16-34)25(22)37-38-39)17-3-4-23(19(13-17)27(31,32)33)42-12-2-7-40-8-10-41(11-9-40)24-14-18(5-6-35-24)26(28,29)30/h3-6,13-15H,2,7-12H2,1H3.
What are the key properties of 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 590.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[3-(trifluoromethyl)-4-[3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propoxy]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53330557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).