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

C26H24ClF3N8O — CID 67294151

IUPAC6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5ncccc5Cl)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H24ClF3N8O/c1-36-22-15-20(33-21(16-31)24(22)34-35-36)17-5-6-23(18(14-17)26(28,29)30)39-13-3-8-37-9-11-38(12-10-37)25-19(27)4-2-7-32-25/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyGHHUEGXERKGALI-UHFFFAOYSA-N
MW556.98 g/mol
LogP4.56
Rot. Bonds7

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

6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67294151) has the molecular formula C26H24ClF3N8O and a molecular weight of 556.98 g/mol. Its IUPAC name is 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID67294151
Molecular FormulaC26H24ClF3N8O
Molecular Weight556.98 g/mol
Exact Mass556.17
IUPAC Name6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5ncccc5Cl)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C26H24ClF3N8O/c1-36-22-15-20(33-21(16-31)24(22)34-35-36)17-5-6-23(18(14-17)26(28,29)30)39-13-3-8-37-9-11-38(12-10-37)25-19(27)4-2-7-32-25/h2,4-7,14-15H,3,8-13H2,1H3
InChIKeyGHHUEGXERKGALI-UHFFFAOYSA-N
XLogP4.56
TPSA95.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.98
LogP ≤ 54.56
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 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile (CID 67294151) is 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCCN4CCN(c5ncccc5Cl)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is GHHUEGXERKGALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N8O/c1-36-22-15-20(33-21(16-31)24(22)34-35-36)17-5-6-23(18(14-17)26(28,29)30)39-13-3-8-37-9-11-38(12-10-37)25-19(27)4-2-7-32-25/h2,4-7,14-15H,3,8-13H2,1H3.
What are the key properties of 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile?
6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 556.98 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67294151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).