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

C16H16F6N6O2S — CID 146618195

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

1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618195) has the molecular formula C16H16F6N6O2S and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(2,2,2-trifluoroethyl)-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-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• PubChem CID: 146618195
• Molecular Formula: C16H16F6N6O2S
• Molecular Weight: 470.40 g/mol
• Exact Mass: 470.10
• IUPAC Name: 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
• SMILES: Cc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1nn(C(F)F)cc1F)CCC2
• InChI: InChI=1S/C16H16F6N6O2S/c1-7-11(5-16(20,21)22)24-10-4-2-3-8(10)12(7)25-15(29)27-31(23,30)13-9(17)6-28(26-13)14(18)19/h6,14H,2-5H2,1H3,(H3,23,24,25,27,29,30)
• InChIKey: XGPNLFCAFKPOGT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 115.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.40
LogP ≤ 5	3.65
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-[3-methyl-2-(2,2,2-trifluoroethyl)-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-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618195) is 1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(2,2,2-trifluoroethyl)-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-[3-methyl-2-(2,2,2-trifluoroethyl)-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-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1nn(C(F)F)cc1F)CCC2.

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

The InChIKey is XGPNLFCAFKPOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N6O2S/c1-7-11(5-16(20,21)22)24-10-4-2-3-8(10)12(7)25-15(29)27-31(23,30)13-9(17)6-28(26-13)14(18)19/h6,14H,2-5H2,1H3,(H3,23,24,25,27,29,30).

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

1-[amino-[1-(difluoromethyl)-4-fluoropyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 470.40 g/mol, XLogP of 3.65, 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-[3-methyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).