1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile

C16H17ClFN5O — CID 170351966

IUPAC1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile
SMILESN#CC1(F)CCN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C1
InChIInChI=1S/C16H17ClFN5O/c17-13-7-12-11(8-20-13)15(22-5-4-16(18,9-19)10-22)21-23(12)14-3-1-2-6-24-14/h7-8,14H,1-6,10H2
InChIKeyGTOHPEJPRKPMAA-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.23
Rot. Bonds2

About 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile

1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile (PubChem CID 170351966) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile
PubChem CID170351966
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile
SMILESN#CC1(F)CCN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C1
InChIInChI=1S/C16H17ClFN5O/c17-13-7-12-11(8-20-13)15(22-5-4-16(18,9-19)10-22)21-23(12)14-3-1-2-6-24-14/h7-8,14H,1-6,10H2
InChIKeyGTOHPEJPRKPMAA-UHFFFAOYSA-N
XLogP3.23
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile?
The IUPAC name of 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile (CID 170351966) is 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile is N#CC1(F)CCN(c2nn(C3CCCCO3)c3cc(Cl)ncc23)C1.
What is the InChIKey of 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile?
The InChIKey is GTOHPEJPRKPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c17-13-7-12-11(8-20-13)15(22-5-4-16(18,9-19)10-22)21-23(12)14-3-1-2-6-24-14/h7-8,14H,1-6,10H2.
What are the key properties of 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile?
1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile has a molecular weight of 349.80 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3-fluoropyrrolidine-3-carbonitrile is sourced from PubChem (CID 170351966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).