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

C21H21ClF2N4O — CID 66788994

IUPAC1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
SMILESCCCc1nnc2c(Cl)c(N3CCC4(CC3)OC(F)(F)c3ccccc34)ccn12
InChIInChI=1S/C21H21ClF2N4O/c1-2-5-17-25-26-19-18(22)16(8-11-28(17)19)27-12-9-20(10-13-27)14-6-3-4-7-15(14)21(23,24)29-20/h3-4,6-8,11H,2,5,9-10,12-13H2,1H3
InChIKeyRNKJVCHXRGVRCS-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.91
Rot. Bonds3

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

1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] (PubChem CID 66788994) has the molecular formula C21H21ClF2N4O and a molecular weight of 418.88 g/mol. Its IUPAC name is 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
PubChem CID66788994
Molecular FormulaC21H21ClF2N4O
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]
SMILESCCCc1nnc2c(Cl)c(N3CCC4(CC3)OC(F)(F)c3ccccc34)ccn12
InChIInChI=1S/C21H21ClF2N4O/c1-2-5-17-25-26-19-18(22)16(8-11-28(17)19)27-12-9-20(10-13-27)14-6-3-4-7-15(14)21(23,24)29-20/h3-4,6-8,11H,2,5,9-10,12-13H2,1H3
InChIKeyRNKJVCHXRGVRCS-UHFFFAOYSA-N
XLogP4.91
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-(8-chloro-3-propyl-[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'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] (CID 66788994) is 1'-(8-chloro-3-propyl-[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'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] is CCCc1nnc2c(Cl)c(N3CCC4(CC3)OC(F)(F)c3ccccc34)ccn12.
What is the InChIKey of 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
The InChIKey is RNKJVCHXRGVRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O/c1-2-5-17-25-26-19-18(22)16(8-11-28(17)19)27-12-9-20(10-13-27)14-6-3-4-7-15(14)21(23,24)29-20/h3-4,6-8,11H,2,5,9-10,12-13H2,1H3.
What are the key properties of 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine]?
1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] has a molecular weight of 418.88 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(8-chloro-3-propyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,1-difluorospiro[2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 66788994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).