1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]

C23H21F5N4O — CID 66788112

IUPAC1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1c(N2CCC3(CC2)OC(F)(F)c2ccccc23)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H21F5N4O/c24-22(25,26)19-17(7-10-32-18(13-14-5-6-14)29-30-20(19)32)31-11-8-21(9-12-31)15-3-1-2-4-16(15)23(27,28)33-21/h1-4,7,10,14H,5-6,8-9,11-13H2
InChIKeyOIQJKBMROQBFQC-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.28
Rot. Bonds3

About 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]

1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] (PubChem CID 66788112) has the molecular formula C23H21F5N4O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
PubChem CID66788112
Molecular FormulaC23H21F5N4O
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
SMILESFC(F)(F)c1c(N2CCC3(CC2)OC(F)(F)c2ccccc23)ccn2c(CC3CC3)nnc12
InChIInChI=1S/C23H21F5N4O/c24-22(25,26)19-17(7-10-32-18(13-14-5-6-14)29-30-20(19)32)31-11-8-21(9-12-31)15-3-1-2-4-16(15)23(27,28)33-21/h1-4,7,10,14H,5-6,8-9,11-13H2
InChIKeyOIQJKBMROQBFQC-UHFFFAOYSA-N
XLogP5.28
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] (CID 66788112) is 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] is FC(F)(F)c1c(N2CCC3(CC2)OC(F)(F)c2ccccc23)ccn2c(CC3CC3)nnc12.
What is the InChIKey of 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The InChIKey is OIQJKBMROQBFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O/c24-22(25,26)19-17(7-10-32-18(13-14-5-6-14)29-30-20(19)32)31-11-8-21(9-12-31)15-3-1-2-4-16(15)23(27,28)33-21/h1-4,7,10,14H,5-6,8-9,11-13H2.
What are the key properties of 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] has a molecular weight of 464.44 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 66788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).