2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide

C25H32F3N5O4 — CID 167432573

About 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide (PubChem CID 167432573) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 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'-methyl-N'-(oxan-4-yl)acetohydrazide.

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'-methyl-N'-(oxan-4-yl)acetohydrazide
• PubChem CID: 167432573
• Molecular Formula: C25H32F3N5O4
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide
• SMILES: Cc1nc(CC(=O)NN(C)C2CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)F)c2F)n1
• InChI: InChI=1S/C25H32F3N5O4/c1-14(17-5-4-6-18(22(17)26)23(27)28)29-24-21(25-36-11-12-37-25)19(30-15(2)31-24)13-20(34)32-33(3)16-7-9-35-10-8-16/h4-6,14,16,23,25H,7-13H2,1-3H3,(H,32,34)(H,29,30,31)/t14-/m1/s1
• InChIKey: ROODVLKYWFXYQE-CQSZACIVSA-N
• XLogP: 3.76
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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'-methyl-N'-(oxan-4-yl)acetohydrazide?

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'-methyl-N'-(oxan-4-yl)acetohydrazide (CID 167432573) is 2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide.

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'-methyl-N'-(oxan-4-yl)acetohydrazide?

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'-methyl-N'-(oxan-4-yl)acetohydrazide is Cc1nc(CC(=O)NN(C)C2CCOCC2)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'-methyl-N'-(oxan-4-yl)acetohydrazide?

The InChIKey is ROODVLKYWFXYQE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c1-14(17-5-4-6-18(22(17)26)23(27)28)29-24-21(25-36-11-12-37-25)19(30-15(2)31-24)13-20(34)32-33(3)16-7-9-35-10-8-16/h4-6,14,16,23,25H,7-13H2,1-3H3,(H,32,34)(H,29,30,31)/t14-/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'-methyl-N'-(oxan-4-yl)acetohydrazide?

2-[6-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N'-methyl-N'-(oxan-4-yl)acetohydrazide has a molecular weight of 523.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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'-methyl-N'-(oxan-4-yl)acetohydrazide is sourced from PubChem (CID 167432573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).