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

C24H20F3N7O — CID 53328436

IUPAC1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H20F3N7O/c1-33-20-11-18(30-19(12-28)23(20)31-32-33)16-5-6-21(17(10-16)24(25,26)27)35-9-7-15-13-34(14-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3
InChIKeyUTWJNCKKAYPJHU-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.22
Rot. Bonds6

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

1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53328436) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53328436
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C24H20F3N7O/c1-33-20-11-18(30-19(12-28)23(20)31-32-33)16-5-6-21(17(10-16)24(25,26)27)35-9-7-15-13-34(14-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3
InChIKeyUTWJNCKKAYPJHU-UHFFFAOYSA-N
XLogP4.22
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.22
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-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53328436) is 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is UTWJNCKKAYPJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-33-20-11-18(30-19(12-28)23(20)31-32-33)16-5-6-21(17(10-16)24(25,26)27)35-9-7-15-13-34(14-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 479.47 g/mol, XLogP of 4.22, 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-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53328436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).