N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide

C23H25F3N4O3 — CID 170062215

About N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide

N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 170062215) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide
• PubChem CID: 170062215
• Molecular Formula: C23H25F3N4O3
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide
• SMILES: CC(Nc1ncnc(CC(=O)NC23CC(C2)C3)c1C1OCCO1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C23H25F3N4O3/c1-12(14-3-2-4-15(19(14)24)20(25)26)29-21-18(22-32-5-6-33-22)16(27-11-28-21)7-17(31)30-23-8-13(9-23)10-23/h2-4,11-13,20,22H,5-10H2,1H3,(H,30,31)(H,27,28,29)
• InChIKey: BJXBNJBQHNHLOP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide?

The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide (CID 170062215) is N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide is CC(Nc1ncnc(CC(=O)NC23CC(C2)C3)c1C1OCCO1)c1cccc(C(F)F)c1F.

What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide?

The InChIKey is BJXBNJBQHNHLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-12(14-3-2-4-15(19(14)24)20(25)26)29-21-18(22-32-5-6-33-22)16(27-11-28-21)7-17(31)30-23-8-13(9-23)10-23/h2-4,11-13,20,22H,5-10H2,1H3,(H,30,31)(H,27,28,29).

What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide?

N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 462.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-bicyclo[1.1.1]pentanyl)-2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 170062215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).