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

C27H26F3N7O — CID 53329868

IUPAC1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H26F3N7O/c1-17-4-3-5-25(32-17)37-11-8-18(9-12-37)10-13-38-24-7-6-19(14-20(24)27(28,29)30)21-15-23-26(22(16-31)33-21)34-35-36(23)2/h3-7,14-15,18H,8-13H2,1-2H3
InChIKeyOKJYCTOXUDPOFF-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.31
Rot. Bonds6

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

1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53329868) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53329868
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCc1cccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H26F3N7O/c1-17-4-3-5-25(32-17)37-11-8-18(9-12-37)10-13-38-24-7-6-19(14-20(24)27(28,29)30)21-15-23-26(22(16-31)33-21)34-35-36(23)2/h3-7,14-15,18H,8-13H2,1-2H3
InChIKeyOKJYCTOXUDPOFF-UHFFFAOYSA-N
XLogP5.31
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53329868) is 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cc1cccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is OKJYCTOXUDPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-17-4-3-5-25(32-17)37-11-8-18(9-12-37)10-13-38-24-7-6-19(14-20(24)27(28,29)30)21-15-23-26(22(16-31)33-21)34-35-36(23)2/h3-7,14-15,18H,8-13H2,1-2H3.
What are the key properties of 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 521.55 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53329868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).