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

C17H20F4N6O2S — CID 146618192

IUPAC1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1nn(CC)cc1F)CCC2
InChIInChI=1S/C17H20F4N6O2S/c1-3-9-13(10-6-5-7-12(10)23-14(9)17(19,20)21)24-16(28)26-30(22,29)15-11(18)8-27(4-2)25-15/h8H,3-7H2,1-2H3,(H3,22,23,24,26,28,29)
InChIKeyIICRDXSLJOISHO-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.44
Rot. Bonds4

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

1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618192) has the molecular formula C17H20F4N6O2S and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618192
Molecular FormulaC17H20F4N6O2S
Molecular Weight448.45 g/mol
Exact Mass448.13
IUPAC Name1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1nn(CC)cc1F)CCC2
InChIInChI=1S/C17H20F4N6O2S/c1-3-9-13(10-6-5-7-12(10)23-14(9)17(19,20)21)24-16(28)26-30(22,29)15-11(18)8-27(4-2)25-15/h8H,3-7H2,1-2H3,(H3,22,23,24,26,28,29)
InChIKeyIICRDXSLJOISHO-UHFFFAOYSA-N
XLogP3.44
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618192) is 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1nn(CC)cc1F)CCC2.
What is the InChIKey of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is IICRDXSLJOISHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N6O2S/c1-3-9-13(10-6-5-7-12(10)23-14(9)17(19,20)21)24-16(28)26-30(22,29)15-11(18)8-27(4-2)25-15/h8H,3-7H2,1-2H3,(H3,22,23,24,26,28,29).
What are the key properties of 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 448.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(1-ethyl-4-fluoropyrazol-3-yl)-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).