N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C22H24FN7O4S — CID 163424675

About N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 163424675) has the molecular formula C22H24FN7O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 163424675
• Molecular Formula: C22H24FN7O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: CC1=CC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)N=N1
• InChI: InChI=1S/C22H24FN7O4S/c1-14-7-16(26-25-14)12-29-19-4-3-17(35(33,34)27-22(13-23)5-6-22)8-18(19)20(31)30(21(29)32)11-15-9-24-28(2)10-15/h3-4,7-10,16,27H,5-6,11-13H2,1-2H3
• InChIKey: ALLGDTIVEFSZQW-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 132.71 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	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 163424675) is N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CC1=CC(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(CF)CC4)ccc32)N=N1.

What is the InChIKey of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

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

What are the key properties of N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 501.54 g/mol, XLogP of 1.46, 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]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-3H-pyrazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 163424675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).