6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane

C17H15ClF2N6O — CID 170577141

About 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 170577141) has the molecular formula C17H15ClF2N6O and a molecular weight of 392.80 g/mol. Its IUPAC name is 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 170577141
• Molecular Formula: C17H15ClF2N6O
• Molecular Weight: 392.80 g/mol
• Exact Mass: 392.10
• IUPAC Name: 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: CC(F)(F)c1ccnc(-n2nc(N3CC4(COC4)C3)c3cnc(Cl)cc32)n1
• InChI: InChI=1S/C17H15ClF2N6O/c1-16(19,20)12-2-3-21-15(23-12)26-11-4-13(18)22-5-10(11)14(24-26)25-6-17(7-25)8-27-9-17/h2-5H,6-9H2,1H3
• InChIKey: WKQGDOWIGICRTA-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.80
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 170577141) is 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane is CC(F)(F)c1ccnc(-n2nc(N3CC4(COC4)C3)c3cnc(Cl)cc32)n1.

What is the InChIKey of 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is WKQGDOWIGICRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N6O/c1-16(19,20)12-2-3-21-15(23-12)26-11-4-13(18)22-5-10(11)14(24-26)25-6-17(7-25)8-27-9-17/h2-5H,6-9H2,1H3.

What are the key properties of 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane?

6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 392.80 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).