3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C22H21F3N4 — CID 66788414

IUPAC3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CC3C(C2)C3c2ccccc2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H21F3N4/c23-22(24,25)20-17(8-9-29-18(10-13-6-7-13)26-27-21(20)29)28-11-15-16(12-28)19(15)14-4-2-1-3-5-14/h1-5,8-9,13,15-16,19H,6-7,10-12H2
InChIKeyJOIBCCAYVZKESI-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.55
Rot. Bonds4

About 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 66788414) has the molecular formula C22H21F3N4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID66788414
Molecular FormulaC22H21F3N4
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)c1c(N2CC3C(C2)C3c2ccccc2)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C22H21F3N4/c23-22(24,25)20-17(8-9-29-18(10-13-6-7-13)26-27-21(20)29)28-11-15-16(12-28)19(15)14-4-2-1-3-5-14/h1-5,8-9,13,15-16,19H,6-7,10-12H2
InChIKeyJOIBCCAYVZKESI-UHFFFAOYSA-N
XLogP4.55
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 66788414) is 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)c1c(N2CC3C(C2)C3c2ccccc2)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JOIBCCAYVZKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4/c23-22(24,25)20-17(8-9-29-18(10-13-6-7-13)26-27-21(20)29)28-11-15-16(12-28)19(15)14-4-2-1-3-5-14/h1-5,8-9,13,15-16,19H,6-7,10-12H2.
What are the key properties of 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 398.43 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-(6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 66788414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).