1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C17H17F2N5OS — CID 29090349

About 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090349) has the molecular formula C17H17F2N5OS and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 29090349
• Molecular Formula: C17H17F2N5OS
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.11
• IUPAC Name: 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
• SMILES: CCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)c1C
• InChI: InChI=1S/C17H17F2N5OS/c1-3-23-8(2)11(7-20-23)12-6-10(14(18)19)13-15(21-12)24(9-4-5-9)17(26)22-16(13)25/h6-7,9,14H,3-5H2,1-2H3,(H,22,25,26)
• InChIKey: IAIPDUGENNYKCO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090349) is 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CCn1ncc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)c1C.

What is the InChIKey of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

The InChIKey is IAIPDUGENNYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS/c1-3-23-8(2)11(7-20-23)12-6-10(14(18)19)13-15(21-12)24(9-4-5-9)17(26)22-16(13)25/h6-7,9,14H,3-5H2,1-2H3,(H,22,25,26).

What are the key properties of 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?

1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 377.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-5-(difluoromethyl)-7-(1-ethyl-5-methylpyrazol-4-yl)-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).