[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

C13H10ClF5N4O3 — CID 170351591

IUPAC[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCOC1CN(c2nn(OC(=O)C(F)(F)F)c3cc(Cl)ncc23)CC1(F)F
InChIInChI=1S/C13H10ClF5N4O3/c1-25-8-4-22(5-12(8,15)16)10-6-3-20-9(14)2-7(6)23(21-10)26-11(24)13(17,18)19/h2-3,8H,4-5H2,1H3
InChIKeyCLEIWDBQJJVLHI-UHFFFAOYSA-N
MW400.69 g/mol
LogP2.07
Rot. Bonds3

About [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate

[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 170351591) has the molecular formula C13H10ClF5N4O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID170351591
Molecular FormulaC13H10ClF5N4O3
Molecular Weight400.69 g/mol
Exact Mass400.04
IUPAC Name[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCOC1CN(c2nn(OC(=O)C(F)(F)F)c3cc(Cl)ncc23)CC1(F)F
InChIInChI=1S/C13H10ClF5N4O3/c1-25-8-4-22(5-12(8,15)16)10-6-3-20-9(14)2-7(6)23(21-10)26-11(24)13(17,18)19/h2-3,8H,4-5H2,1H3
InChIKeyCLEIWDBQJJVLHI-UHFFFAOYSA-N
XLogP2.07
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.69
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 170351591) is [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is COC1CN(c2nn(OC(=O)C(F)(F)F)c3cc(Cl)ncc23)CC1(F)F.
What is the InChIKey of [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is CLEIWDBQJJVLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF5N4O3/c1-25-8-4-22(5-12(8,15)16)10-6-3-20-9(14)2-7(6)23(21-10)26-11(24)13(17,18)19/h2-3,8H,4-5H2,1H3.
What are the key properties of [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
[6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 400.69 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 170351591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).