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

C27H27ClF3N7O — CID 67294200

IUPAC1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCc1ccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)nc1.Cl
InChIInChI=1S/C27H26F3N7O.ClH/c1-17-3-6-25(32-16-17)37-10-7-18(8-11-37)9-12-38-24-5-4-19(13-20(24)27(28,29)30)21-14-23-26(22(15-31)33-21)34-35-36(23)2;/h3-6,13-14,16,18H,7-12H2,1-2H3;1H
InChIKeyBJKXFQMMDBPCPD-UHFFFAOYSA-N
MW558.01 g/mol
LogP5.73
Rot. Bonds6

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

1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 67294200) has the molecular formula C27H27ClF3N7O and a molecular weight of 558.01 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
PubChem CID67294200
Molecular FormulaC27H27ClF3N7O
Molecular Weight558.01 g/mol
Exact Mass557.19
IUPAC Name1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCc1ccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)nc1.Cl
InChIInChI=1S/C27H26F3N7O.ClH/c1-17-3-6-25(32-16-17)37-10-7-18(8-11-37)9-12-38-24-5-4-19(13-20(24)27(28,29)30)21-14-23-26(22(15-31)33-21)34-35-36(23)2;/h3-6,13-14,16,18H,7-12H2,1-2H3;1H
InChIKeyBJKXFQMMDBPCPD-UHFFFAOYSA-N
XLogP5.73
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 55.73
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-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 67294200) is 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride is Cc1ccc(N2CCC(CCOc3ccc(-c4cc5c(nnn5C)c(C#N)n4)cc3C(F)(F)F)CC2)nc1.Cl.
What is the InChIKey of 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The InChIKey is BJKXFQMMDBPCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O.ClH/c1-17-3-6-25(32-16-17)37-10-7-18(8-11-37)9-12-38-24-5-4-19(13-20(24)27(28,29)30)21-14-23-26(22(15-31)33-21)34-35-36(23)2;/h3-6,13-14,16,18H,7-12H2,1-2H3;1H.
What are the key properties of 1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
1-methyl-6-[4-[2-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 558.01 g/mol, XLogP of 5.73, 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-(5-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 67294200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).