6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H14F3N3O2S — CID 1203518

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)nc1SCc1ccccn1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)16-10-17(13-4-5-18-19(9-13)29-8-7-28-18)27-20(15(16)11-25)30-12-14-3-1-2-6-26-14/h1-6,9-10H,7-8,12H2
InChIKeyNFGJNRQIELAONC-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.10
Rot. Bonds4

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1203518) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1203518
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)nc1SCc1ccccn1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)16-10-17(13-4-5-18-19(9-13)29-8-7-28-18)27-20(15(16)11-25)30-12-14-3-1-2-6-26-14/h1-6,9-10H,7-8,12H2
InChIKeyNFGJNRQIELAONC-UHFFFAOYSA-N
XLogP5.10
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1203518) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc3c(c2)OCCO3)nc1SCc1ccccn1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is NFGJNRQIELAONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)16-10-17(13-4-5-18-19(9-13)29-8-7-28-18)27-20(15(16)11-25)30-12-14-3-1-2-6-26-14/h1-6,9-10H,7-8,12H2.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 429.42 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyridin-2-ylmethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1203518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).