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

C25H22F3N7O — CID 67294299

IUPAC1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H22F3N7O/c1-34-21-13-19(31-20(14-29)24(21)32-33-34)17-5-6-22(18(12-17)25(26,27)28)36-11-8-16-7-10-35(15-16)23-4-2-3-9-30-23/h2-6,9,12-13,16H,7-8,10-11,15H2,1H3
InChIKeyBAXXZUVRGLRUFN-UHFFFAOYSA-N
MW493.49 g/mol
LogP4.61
Rot. Bonds6

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

1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67294299) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID67294299
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H22F3N7O/c1-34-21-13-19(31-20(14-29)24(21)32-33-34)17-5-6-22(18(12-17)25(26,27)28)36-11-8-16-7-10-35(15-16)23-4-2-3-9-30-23/h2-6,9,12-13,16H,7-8,10-11,15H2,1H3
InChIKeyBAXXZUVRGLRUFN-UHFFFAOYSA-N
XLogP4.61
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 23648674
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CID 16662142
CID 16662142
CID 17747162
CID 17747162
CID 17747164
CID 17747164
CID 17747165
CID 17747165
CID 17747166
CID 17747166
CID 25204268
CID 25204268
CID 25204335
CID 25204335
CID 25204336
CID 25204336

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-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-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 67294299) is 1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-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-ylpyrrolidin-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-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OCCC4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is BAXXZUVRGLRUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-34-21-13-19(31-20(14-29)24(21)32-33-34)17-5-6-22(18(12-17)25(26,27)28)36-11-8-16-7-10-35(15-16)23-4-2-3-9-30-23/h2-6,9,12-13,16H,7-8,10-11,15H2,1H3.
What are the key properties of 1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 493.49 g/mol, XLogP of 4.61, 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-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67294299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).