N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide

C21H23F2N7O2 — CID 170577384

About N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide

N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide (PubChem CID 170577384) has the molecular formula C21H23F2N7O2 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
• PubChem CID: 170577384
• Molecular Formula: C21H23F2N7O2
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.19
• IUPAC Name: N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide
• SMILES: CCc1cc(-n2nc(N3CC4CC(C3)O4)c3cnc(NC(C)=O)cc32)nc(C(C)(F)F)n1
• InChI: InChI=1S/C21H23F2N7O2/c1-4-12-5-18(27-20(26-12)21(3,22)23)30-16-7-17(25-11(2)31)24-8-15(16)19(28-30)29-9-13-6-14(10-29)32-13/h5,7-8,13-14H,4,6,9-10H2,1-3H3,(H,24,25,31)
• InChIKey: CDESQIZGRKYEOR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The IUPAC name of N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide (CID 170577384) is N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide.

What is the SMILES notation for N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The canonical SMILES for N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide is CCc1cc(-n2nc(N3CC4CC(C3)O4)c3cnc(NC(C)=O)cc32)nc(C(C)(F)F)n1.

What is the InChIKey of N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?

The InChIKey is CDESQIZGRKYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O2/c1-4-12-5-18(27-20(26-12)21(3,22)23)30-16-7-17(25-11(2)31)24-8-15(16)19(28-30)29-9-13-6-14(10-29)32-13/h5,7-8,13-14H,4,6,9-10H2,1-3H3,(H,24,25,31).

What are the key properties of N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide?

N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide has a molecular weight of 443.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrazolo[4,3-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 170577384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).