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

C27H27F3N8O — CID 53330558

IUPAC1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cccnc1N1CCN(CCCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N8O/c1-18-5-3-8-32-26(18)38-12-10-37(11-13-38)9-4-14-39-24-7-6-19(15-20(24)27(28,29)30)21-16-23-25(22(17-31)33-21)34-35-36(23)2/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyFFPPDYRZYKREFD-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.22
Rot. Bonds7

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

1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53330558) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53330558
Molecular FormulaC27H27F3N8O
Molecular Weight536.56 g/mol
Exact Mass536.23
IUPAC Name1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cccnc1N1CCN(CCCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H27F3N8O/c1-18-5-3-8-32-26(18)38-12-10-37(11-13-38)9-4-14-39-24-7-6-19(15-20(24)27(28,29)30)21-16-23-25(22(17-31)33-21)34-35-36(23)2/h3,5-8,15-16H,4,9-14H2,1-2H3
InChIKeyFFPPDYRZYKREFD-UHFFFAOYSA-N
XLogP4.22
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.22
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-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53330558) is 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cc1cccnc1N1CCN(CCCOc2ccc(-c3cc4c(nnn4C)c(C#N)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is FFPPDYRZYKREFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-5-3-8-32-26(18)38-12-10-37(11-13-38)9-4-14-39-24-7-6-19(15-20(24)27(28,29)30)21-16-23-25(22(17-31)33-21)34-35-36(23)2/h3,5-8,15-16H,4,9-14H2,1-2H3.
What are the key properties of 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 536.56 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[3-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53330558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).