N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H24FN7O4S — CID 121398228

About N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398228) has the molecular formula C22H24FN7O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 121398228
• Molecular Formula: C22H24FN7O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3cncn3C)c2=O)cn1
• InChI: InChI=1S/C22H24FN7O4S/c1-27-14-24-9-16(27)12-29-19-4-3-17(35(33,34)26-22(13-23)5-6-22)7-18(19)20(31)30(21(29)32)11-15-8-25-28(2)10-15/h3-4,7-10,14,26H,5-6,11-13H2,1-2H3
• InChIKey: SAEDNIHHNLFZHV-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 125.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398228) is N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc3n(Cc3cncn3C)c2=O)cn1.

What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The InChIKey is SAEDNIHHNLFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O4S/c1-27-14-24-9-16(27)12-29-19-4-3-17(35(33,34)26-22(13-23)5-6-22)7-18(19)20(31)30(21(29)32)11-15-8-25-28(2)10-15/h3-4,7-10,14,26H,5-6,11-13H2,1-2H3.

What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 501.54 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(fluoromethyl)cyclopropyl]-1-[(3-methylimidazol-4-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).