6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

C13H12ClF5N4O3 — CID 170351595

IUPAC6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(c2n[nH]c3cc(Cl)ncc23)CC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClF2N4O.C2HF3O2/c1-19-8-4-18(5-11(8,13)14)10-6-3-15-9(12)2-7(6)16-17-10;3-2(4,5)1(6)7/h2-3,8H,4-5H2,1H3,(H,16,17);(H,6,7)
InChIKeyPIUWQDVFHFGVPJ-UHFFFAOYSA-N
MW402.71 g/mol
LogP2.71
Rot. Bonds2

About 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid

6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 170351595) has the molecular formula C13H12ClF5N4O3 and a molecular weight of 402.71 g/mol. Its IUPAC name is 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID170351595
Molecular FormulaC13H12ClF5N4O3
Molecular Weight402.71 g/mol
Exact Mass402.05
IUPAC Name6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOC1CN(c2n[nH]c3cc(Cl)ncc23)CC1(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11ClF2N4O.C2HF3O2/c1-19-8-4-18(5-11(8,13)14)10-6-3-15-9(12)2-7(6)16-17-10;3-2(4,5)1(6)7/h2-3,8H,4-5H2,1H3,(H,16,17);(H,6,7)
InChIKeyPIUWQDVFHFGVPJ-UHFFFAOYSA-N
XLogP2.71
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid (CID 170351595) is 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is COC1CN(c2n[nH]c3cc(Cl)ncc23)CC1(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is PIUWQDVFHFGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O.C2HF3O2/c1-19-8-4-18(5-11(8,13)14)10-6-3-15-9(12)2-7(6)16-17-10;3-2(4,5)1(6)7/h2-3,8H,4-5H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid?
6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 402.71 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,3-difluoro-4-methoxypyrrolidin-1-yl)-1H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170351595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).