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

C23H27F3N4O3 — CID 155479329

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

N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide (PubChem CID 155479329) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
• PubChem CID: 155479329
• Molecular Formula: C23H27F3N4O3
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide
• SMILES: C=CCCNC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1
• InChI: InChI=1S/C23H27F3N4O3/c1-4-5-9-27-18(31)12-17-19(23-32-10-11-33-23)22(30-14(3)29-17)28-13(2)15-7-6-8-16(20(15)24)21(25)26/h4,6-8,13,21,23H,1,5,9-12H2,2-3H3,(H,27,31)(H,28,29,30)/t13-/m1/s1
• InChIKey: LNJNJFLBKFVPEJ-CYBMUJFWSA-N
• XLogP: 4.32
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide (CID 155479329) is N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide.

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

The canonical SMILES for N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide is C=CCCNC(=O)Cc1nc(C)nc(N[C@H](C)c2cccc(C(F)F)c2F)c1C1OCCO1.

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

The InChIKey is LNJNJFLBKFVPEJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-4-5-9-27-18(31)12-17-19(23-32-10-11-33-23)22(30-14(3)29-17)28-13(2)15-7-6-8-16(20(15)24)21(25)26/h4,6-8,13,21,23H,1,5,9-12H2,2-3H3,(H,27,31)(H,28,29,30)/t13-/m1/s1.

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

N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide has a molecular weight of 464.49 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-enyl-2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]acetamide is sourced from PubChem (CID 155479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).