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

C20H20F3N7O — CID 53330043

IUPAC1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3cnc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H20F3N7O/c1-30-17-9-15(27-16(10-24)18(17)28-29-30)13-8-14(20(21,22)23)19(26-11-13)31-7-4-12-2-5-25-6-3-12/h8-9,11-12,25H,2-7H2,1H3
InChIKeyLNQVRUCHWAZSLP-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.08
Rot. Bonds5

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

1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 53330043) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID53330043
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3cnc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C20H20F3N7O/c1-30-17-9-15(27-16(10-24)18(17)28-29-30)13-8-14(20(21,22)23)19(26-11-13)31-7-4-12-2-5-25-6-3-12/h8-9,11-12,25H,2-7H2,1H3
InChIKeyLNQVRUCHWAZSLP-UHFFFAOYSA-N
XLogP3.08
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 53330043) is 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3cnc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is LNQVRUCHWAZSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-30-17-9-15(27-16(10-24)18(17)28-29-30)13-8-14(20(21,22)23)19(26-11-13)31-7-4-12-2-5-25-6-3-12/h8-9,11-12,25H,2-7H2,1H3.
What are the key properties of 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 431.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[6-(2-piperidin-4-ylethoxy)-5-(trifluoromethyl)-3-pyridinyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 53330043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).