6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine

C20H22ClF2N7 — CID 170351822

About 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine

6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine (PubChem CID 170351822) has the molecular formula C20H22ClF2N7 and a molecular weight of 433.89 g/mol. Its IUPAC name is 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine
• PubChem CID: 170351822
• Molecular Formula: C20H22ClF2N7
• Molecular Weight: 433.89 g/mol
• Exact Mass: 433.16
• IUPAC Name: 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine
• SMILES: CN1C2CCCC1CN(c1nn(-c3ccnc(C(C)(F)F)n3)c3cc(Cl)ncc13)C2
• InChI: InChI=1S/C20H22ClF2N7/c1-20(22,23)19-24-7-6-17(26-19)30-15-8-16(21)25-9-14(15)18(27-30)29-10-12-4-3-5-13(11-29)28(12)2/h6-9,12-13H,3-5,10-11H2,1-2H3
• InChIKey: FKMVYFMHEGVVOT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.89
LogP ≤ 5	3.65
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-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine?

The IUPAC name of 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine (CID 170351822) is 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine.

What is the SMILES notation for 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine?

The canonical SMILES for 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine is CN1C2CCCC1CN(c1nn(-c3ccnc(C(C)(F)F)n3)c3cc(Cl)ncc13)C2.

What is the InChIKey of 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine?

The InChIKey is FKMVYFMHEGVVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N7/c1-20(22,23)19-24-7-6-17(26-19)30-15-8-16(21)25-9-14(15)18(27-30)29-10-12-4-3-5-13(11-29)28(12)2/h6-9,12-13H,3-5,10-11H2,1-2H3.

What are the key properties of 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine?

6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine has a molecular weight of 433.89 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[2-(1,1-difluoroethyl)pyrimidin-4-yl]-3-(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 170351822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).