N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

C25H29FN4O4S — CID 162018971

About N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 162018971) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 162018971
• Molecular Formula: C25H29FN4O4S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: C=S(=O)(NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c4c(c3)OCCO4)cc12)C(C)(C)C
• InChI: InChI=1S/C25H29FN4O4S/c1-25(2,3)35(4,32)28-24(31)18-15-27-30-9-7-17(14-21(18)30)29-8-5-6-20(29)16-12-19(26)23-22(13-16)33-10-11-34-23/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3,(H,28,31,32)
• InChIKey: IOPMFFGKPZJIOD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (CID 162018971) is N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide.

What is the SMILES notation for N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The canonical SMILES for N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is C=S(=O)(NC(=O)c1cnn2ccc(N3CCCC3c3cc(F)c4c(c3)OCCO4)cc12)C(C)(C)C.

What is the InChIKey of N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

The InChIKey is IOPMFFGKPZJIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-25(2,3)35(4,32)28-24(31)18-15-27-30-9-7-17(14-21(18)30)29-8-5-6-20(29)16-12-19(26)23-22(13-16)33-10-11-34-23/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3,(H,28,31,32).

What are the key properties of N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide?

N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-5-[2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 162018971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).