N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide

C24H25F3N4O4 — CID 138750761

About N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide

N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide (PubChem CID 138750761) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide
• PubChem CID: 138750761
• Molecular Formula: C24H25F3N4O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide
• SMILES: Cc1nc(CC(=O)NC2(C(F)F)CC2)c(C2OCCO2)c(N[C@H](C)c2cccc3c(F)coc23)n1
• InChI: InChI=1S/C24H25F3N4O4/c1-12(14-4-3-5-15-16(25)11-35-20(14)15)28-21-19(22-33-8-9-34-22)17(29-13(2)30-21)10-18(32)31-24(6-7-24)23(26)27/h3-5,11-12,22-23H,6-10H2,1-2H3,(H,31,32)(H,28,29,30)/t12-/m1/s1
• InChIKey: ZQPZNOFSHXPNQX-GFCCVEGCSA-N
• XLogP: 4.35
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide?

The IUPAC name of N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide (CID 138750761) is N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide?

The canonical SMILES for N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide is Cc1nc(CC(=O)NC2(C(F)F)CC2)c(C2OCCO2)c(N[C@H](C)c2cccc3c(F)coc23)n1.

What is the InChIKey of N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide?

The InChIKey is ZQPZNOFSHXPNQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H25F3N4O4/c1-12(14-4-3-5-15-16(25)11-35-20(14)15)28-21-19(22-33-8-9-34-22)17(29-13(2)30-21)10-18(32)31-24(6-7-24)23(26)27/h3-5,11-12,22-23H,6-10H2,1-2H3,(H,31,32)(H,28,29,30)/t12-/m1/s1.

What are the key properties of N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide?

N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide has a molecular weight of 490.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(difluoromethyl)cyclopropyl]-2-[5-(1,3-dioxolan-2-yl)-6-[[(1R)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 138750761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).