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

C24H20F3N7O — CID 67298894

IUPAC1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OC[C@H]4CCN(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)35-14-15-7-9-34(13-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3/t15-/m0/s1
InChIKeyOAGSEJAKBICNKH-HNNXBMFYSA-N
MW479.47 g/mol
LogP4.22
Rot. Bonds5

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

1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 67298894) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID67298894
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(OC[C@H]4CCN(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)35-14-15-7-9-34(13-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3/t15-/m0/s1
InChIKeyOAGSEJAKBICNKH-HNNXBMFYSA-N
XLogP4.22
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
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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Related Compounds

1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67294299
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 53329698
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 67294151
6-[4-[2-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958424
1-methyl-6-[3-methyl-4-[2-(1-pyridin-2-ylpiperidin-4-yl)ethoxy]phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
CID 67573009
1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 118327155
3-amino-4-[amino(methyl)amino]-6-[4-[2-(1-pyridin-2-ylazetidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 123358234
2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
CID 53328239
6-[4-[2-[1-(2-hydroxyethyl)piperidin-4-yl]ethoxy]-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958401
1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 86673358

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 67298894) is 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(OC[C@H]4CCN(c5ccccn5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is OAGSEJAKBICNKH-HNNXBMFYSA-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)35-14-15-7-9-34(13-15)22-4-2-3-8-29-22/h2-6,8,10-11,15H,7,9,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 479.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 67298894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).