1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C13H10ClF4N5O2 — CID 170352217

IUPAC1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(F)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9ClFN5.C2HF3O2/c12-9-3-8-7(4-15-9)10(17-16-8)18-2-1-11(13,5-14)6-18;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,16,17);(H,6,7)
InChIKeyBFFIZRGXUUYNOJ-UHFFFAOYSA-N
MW379.70 g/mol
LogP2.69
Rot. Bonds1

About 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 170352217) has the molecular formula C13H10ClF4N5O2 and a molecular weight of 379.70 g/mol. Its IUPAC name is 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID170352217
Molecular FormulaC13H10ClF4N5O2
Molecular Weight379.70 g/mol
Exact Mass379.05
IUPAC Name1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1(F)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H9ClFN5.C2HF3O2/c12-9-3-8-7(4-15-9)10(17-16-8)18-2-1-11(13,5-14)6-18;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,16,17);(H,6,7)
InChIKeyBFFIZRGXUUYNOJ-UHFFFAOYSA-N
XLogP2.69
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.70
LogP ≤ 52.69
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 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 170352217) is 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#CC1(F)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is BFFIZRGXUUYNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN5.C2HF3O2/c12-9-3-8-7(4-15-9)10(17-16-8)18-2-1-11(13,5-14)6-18;3-2(4,5)1(6)7/h3-4H,1-2,6H2,(H,16,17);(H,6,7).
What are the key properties of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 379.70 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-fluoropyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170352217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).