2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide

C23H27F3N4O3 — CID 138750515

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide (PubChem CID 138750515) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
• PubChem CID: 138750515
• Molecular Formula: C23H27F3N4O3
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
• SMILES: Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
• InChI: InChI=1S/C23H27F3N4O3/c1-12(14-5-4-6-15(19(14)24)20(25)26)27-21-18(22-32-9-10-33-22)16(28-13(2)29-21)11-17(31)30-23(3)7-8-23/h4-6,12,20,22H,7-11H2,1-3H3,(H,30,31)(H,27,28,29)/t12-/m1/s1
• InChIKey: HCVRVPVTAHQGHC-GFCCVEGCSA-N
• XLogP: 4.29
• 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	464.49
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?

The IUPAC name of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide (CID 138750515) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide.

What is the SMILES notation for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?

The canonical SMILES for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide is Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1.

What is the InChIKey of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?

The InChIKey is HCVRVPVTAHQGHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-12(14-5-4-6-15(19(14)24)20(25)26)27-21-18(22-32-9-10-33-22)16(28-13(2)29-21)11-17(31)30-23(3)7-8-23/h4-6,12,20,22H,7-11H2,1-3H3,(H,30,31)(H,27,28,29)/t12-/m1/s1.

What are the key properties of 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide has a molecular weight of 464.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide is sourced from PubChem (CID 138750515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).