1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one

C21H29F2N3O2 — CID 134578092

IUPAC1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one
SMILESCCCCCC(C)C(=O)c1cnn2cc(OCCN3CCC(F)(F)C3)ccc12
InChIInChI=1S/C21H29F2N3O2/c1-3-4-5-6-16(2)20(27)18-13-24-26-14-17(7-8-19(18)26)28-12-11-25-10-9-21(22,23)15-25/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3
InChIKeyGDEUWTKLKUYLBU-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.45
Rot. Bonds10

About 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one

1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one (PubChem CID 134578092) has the molecular formula C21H29F2N3O2 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one.

Molecular Properties

Compound Name1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one
PubChem CID134578092
Molecular FormulaC21H29F2N3O2
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one
SMILESCCCCCC(C)C(=O)c1cnn2cc(OCCN3CCC(F)(F)C3)ccc12
InChIInChI=1S/C21H29F2N3O2/c1-3-4-5-6-16(2)20(27)18-13-24-26-14-17(7-8-19(18)26)28-12-11-25-10-9-21(22,23)15-25/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3
InChIKeyGDEUWTKLKUYLBU-UHFFFAOYSA-N
XLogP4.45
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one?
The IUPAC name of 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one (CID 134578092) is 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one.
What is the SMILES notation for 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one?
The canonical SMILES for 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one is CCCCCC(C)C(=O)c1cnn2cc(OCCN3CCC(F)(F)C3)ccc12.
What is the InChIKey of 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one?
The InChIKey is GDEUWTKLKUYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O2/c1-3-4-5-6-16(2)20(27)18-13-24-26-14-17(7-8-19(18)26)28-12-11-25-10-9-21(22,23)15-25/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3.
What are the key properties of 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one?
1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one has a molecular weight of 393.48 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]-2-methylheptan-1-one is sourced from PubChem (CID 134578092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).