2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide

C24H27F5N4O3 — CID 155431536

About 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide

2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide (PubChem CID 155431536) has the molecular formula C24H27F5N4O3 and a molecular weight of 514.50 g/mol. Its IUPAC name is 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide
• PubChem CID: 155431536
• Molecular Formula: C24H27F5N4O3
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide
• SMILES: CCC(Nc1nc(C)nc(C(F)C(=O)NC2(CF)CC2)c1C1OCCO1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C24H27F5N4O3/c1-3-15(13-5-4-6-14(17(13)26)20(28)29)32-21-16(23-35-9-10-36-23)19(30-12(2)31-21)18(27)22(34)33-24(11-25)7-8-24/h4-6,15,18,20,23H,3,7-11H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: VCEXXDCMCGXPBQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The IUPAC name of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide (CID 155431536) is 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide.

What is the SMILES notation for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The canonical SMILES for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide is CCC(Nc1nc(C)nc(C(F)C(=O)NC2(CF)CC2)c1C1OCCO1)c1cccc(C(F)F)c1F.

What is the InChIKey of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The InChIKey is VCEXXDCMCGXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N4O3/c1-3-15(13-5-4-6-14(17(13)26)20(28)29)32-21-16(23-35-9-10-36-23)19(30-12(2)31-21)18(27)22(34)33-24(11-25)7-8-24/h4-6,15,18,20,23H,3,7-11H2,1-2H3,(H,33,34)(H,30,31,32).

What are the key properties of 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide?

2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide has a molecular weight of 514.50 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[3-(difluoromethyl)-2-fluorophenyl]propylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoro-N-[1-(fluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 155431536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).