1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

C20H19F3N6O2S — CID 167336940

About 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea

1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (PubChem CID 167336940) has the molecular formula C20H19F3N6O2S and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
• PubChem CID: 167336940
• Molecular Formula: C20H19F3N6O2S
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.12
• IUPAC Name: 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea
• SMILES: Cc1nc2c(c(NC(=O)N=S(N)(=O)c3nn(C(F)F)cc3F)c1-c1ccccc1)CCC2
• InChI: InChI=1S/C20H19F3N6O2S/c1-11-16(12-6-3-2-4-7-12)17(13-8-5-9-15(13)25-11)26-20(30)28-32(24,31)18-14(21)10-29(27-18)19(22)23/h2-4,6-7,10,19H,5,8-9H2,1H3,(H3,24,25,26,28,30,31)
• InChIKey: OJSCOMIANNIKKJ-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea (CID 167336940) is 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea.

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

The canonical SMILES for 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is Cc1nc2c(c(NC(=O)N=S(N)(=O)c3nn(C(F)F)cc3F)c1-c1ccccc1)CCC2.

What is the InChIKey of 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea?

The InChIKey is OJSCOMIANNIKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2S/c1-11-16(12-6-3-2-4-7-12)17(13-8-5-9-15(13)25-11)26-20(30)28-32(24,31)18-14(21)10-29(27-18)19(22)23/h2-4,6-7,10,19H,5,8-9H2,1H3,(H3,24,25,26,28,30,31).

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

1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea has a molecular weight of 464.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-methyl-3-phenyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)urea is sourced from PubChem (CID 167336940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).