[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium

C22H22ClF3N5O2+ — CID 123311955

IUPAC[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium
SMILESC[N+](=O)C1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21
InChIInChI=1S/C22H22ClF3N5O2/c1-20(29(2)32)14-5-3-4-6-15(14)21(33-20)8-11-30(12-9-21)16-7-10-31-17(13-22(24,25)26)27-28-19(31)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3/q+1
InChIKeyMWKBIALZXSTFEK-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.59
Rot. Bonds3

About [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium

[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium (PubChem CID 123311955) has the molecular formula C22H22ClF3N5O2+ and a molecular weight of 480.90 g/mol. Its IUPAC name is [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium.

Molecular Properties

Compound Name[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium
PubChem CID123311955
Molecular FormulaC22H22ClF3N5O2+
Molecular Weight480.90 g/mol
Exact Mass480.14
IUPAC Name[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium
SMILESC[N+](=O)C1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21
InChIInChI=1S/C22H22ClF3N5O2/c1-20(29(2)32)14-5-3-4-6-15(14)21(33-20)8-11-30(12-9-21)16-7-10-31-17(13-22(24,25)26)27-28-19(31)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3/q+1
InChIKeyMWKBIALZXSTFEK-UHFFFAOYSA-N
XLogP4.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium?
The IUPAC name of [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium (CID 123311955) is [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium.
What is the SMILES notation for [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium?
The canonical SMILES for [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium is C[N+](=O)C1(C)OC2(CCN(c3ccn4c(CC(F)(F)F)nnc4c3Cl)CC2)c2ccccc21.
What is the InChIKey of [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium?
The InChIKey is MWKBIALZXSTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N5O2/c1-20(29(2)32)14-5-3-4-6-15(14)21(33-20)8-11-30(12-9-21)16-7-10-31-17(13-22(24,25)26)27-28-19(31)18(16)23/h3-7,10H,8-9,11-13H2,1-2H3/q+1.
What are the key properties of [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium?
[1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium has a molecular weight of 480.90 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1-methylspiro[2-benzofuran-3,4'-piperidine]-1-yl]-methyl-oxoazanium is sourced from PubChem (CID 123311955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).