2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

C20H19F3N4 — CID 57459517

IUPAC2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1c(N2CCc3ccccc3C2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C20H19F3N4/c21-20(22,23)18-16(26-9-7-14-3-1-2-4-15(14)12-26)8-10-27-17(11-13-5-6-13)24-25-19(18)27/h1-4,8,10,13H,5-7,9,11-12H2
InChIKeyNHWGHJUHFDUWQN-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline

2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 57459517) has the molecular formula C20H19F3N4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID57459517
Molecular FormulaC20H19F3N4
Molecular Weight372.39 g/mol
Exact Mass372.16
IUPAC Name2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
SMILESFC(F)(F)c1c(N2CCc3ccccc3C2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C20H19F3N4/c21-20(22,23)18-16(26-9-7-14-3-1-2-4-15(14)12-26)8-10-27-17(11-13-5-6-13)24-25-19(18)27/h1-4,8,10,13H,5-7,9,11-12H2
InChIKeyNHWGHJUHFDUWQN-UHFFFAOYSA-N
XLogP4.26
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline (CID 57459517) is 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is FC(F)(F)c1c(N2CCc3ccccc3C2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NHWGHJUHFDUWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4/c21-20(22,23)18-16(26-9-7-14-3-1-2-4-15(14)12-26)8-10-27-17(11-13-5-6-13)24-25-19(18)27/h1-4,8,10,13H,5-7,9,11-12H2.
What are the key properties of 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline?
2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 57459517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).