1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C20H23F3N4O3S2 — CID 146617878

About 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617878) has the molecular formula C20H23F3N4O3S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• PubChem CID: 146617878
• Molecular Formula: C20H23F3N4O3S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.12
• IUPAC Name: 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• SMILES: C=CC(F)(F)c1nc2c(c(NC(=O)N=S(N)(=O)c3scc(C(C)(C)O)c3F)c1C)CCC2
• InChI: InChI=1S/C20H23F3N4O3S2/c1-5-20(22,23)16-10(2)15(11-7-6-8-13(11)25-16)26-18(28)27-32(24,30)17-14(21)12(9-31-17)19(3,4)29/h5,9,29H,1,6-8H2,2-4H3,(H3,24,25,26,27,28,30)
• InChIKey: POSRUDYEMLXPFA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?

The IUPAC name of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617878) is 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

What is the SMILES notation for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?

The canonical SMILES for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is C=CC(F)(F)c1nc2c(c(NC(=O)N=S(N)(=O)c3scc(C(C)(C)O)c3F)c1C)CCC2.

What is the InChIKey of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?

The InChIKey is POSRUDYEMLXPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S2/c1-5-20(22,23)16-10(2)15(11-7-6-8-13(11)25-16)26-18(28)27-32(24,30)17-14(21)12(9-31-17)19(3,4)29/h5,9,29H,1,6-8H2,2-4H3,(H3,24,25,26,27,28,30).

What are the key properties of 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?

1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 488.56 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[3-fluoro-4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1,1-difluoroprop-2-enyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).