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

C25H23ClF3N7O — CID 67294301

IUPAC1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCl.Cn1nnc2c(C#N)nc(-c3ccc(OCC[C@@H]4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H22F3N7O.ClH/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;1H/t16-;/m0./s1
InChIKeyPHKAZVOORBBUTF-NTISSMGPSA-N
MW529.95 g/mol
LogP5.03
Rot. Bonds6

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

1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride (PubChem CID 67294301) has the molecular formula C25H23ClF3N7O and a molecular weight of 529.95 g/mol. Its IUPAC name is 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
PubChem CID67294301
Molecular FormulaC25H23ClF3N7O
Molecular Weight529.95 g/mol
Exact Mass529.16
IUPAC Name1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride
SMILESCl.Cn1nnc2c(C#N)nc(-c3ccc(OCC[C@@H]4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C25H22F3N7O.ClH/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;1H/t16-;/m0./s1
InChIKeyPHKAZVOORBBUTF-NTISSMGPSA-N
XLogP5.03
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 55.03
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-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride (CID 67294301) is 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride is Cl.Cn1nnc2c(C#N)nc(-c3ccc(OCC[C@@H]4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
The InChIKey is PHKAZVOORBBUTF-NTISSMGPSA-N. The full InChI is InChI=1S/C25H22F3N7O.ClH/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;1H/t16-;/m0./s1.
What are the key properties of 1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride?
1-methyl-6-[4-[2-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride has a molecular weight of 529.95 g/mol, XLogP of 5.03, 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-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 67294301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).