1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C21H23F2N7O4S2 — CID 167135796

About 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135796) has the molecular formula C21H23F2N7O4S2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135796
• Molecular Formula: C21H23F2N7O4S2
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.12
• IUPAC Name: 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3cnn(CC(F)F)c3)c2=O)cn1
• InChI: InChI=1S/C21H23F2N7O4S2/c1-21(3-4-21)26-36(33,34)17-5-15-18(31)29(10-13-6-24-27(2)8-13)20(32)30(19(15)35-17)11-14-7-25-28(9-14)12-16(22)23/h5-9,16,26H,3-4,10-12H2,1-2H3
• InChIKey: WDZZHJINZMORSV-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 125.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135796) is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc3n(Cc3cnn(CC(F)F)c3)c2=O)cn1.

What is the InChIKey of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is WDZZHJINZMORSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O4S2/c1-21(3-4-21)26-36(33,34)17-5-15-18(31)29(10-13-6-24-27(2)8-13)20(32)30(19(15)35-17)11-14-7-25-28(9-14)12-16(22)23/h5-9,16,26H,3-4,10-12H2,1-2H3.

What are the key properties of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 539.59 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).