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

C20H24F4N4O3S2 — CID 146618177

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F4N4O3S2/c1-4-10-14(9-20(22,23)24)26-13-7-5-6-11(13)16(10)27-18(29)28-33(25,31)17-12(21)8-15(32-17)19(2,3)30/h8,30H,4-7,9H2,1-3H3,(H3,25,26,27,28,29,31)
InChIKeyNVDIBCDHZHPGEJ-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.60
Rot. Bonds5

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

1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618177) has the molecular formula C20H24F4N4O3S2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618177
Molecular FormulaC20H24F4N4O3S2
Molecular Weight508.56 g/mol
Exact Mass508.12
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F4N4O3S2/c1-4-10-14(9-20(22,23)24)26-13-7-5-6-11(13)16(10)27-18(29)28-33(25,31)17-12(21)8-15(32-17)19(2,3)30/h8,30H,4-7,9H2,1-3H3,(H3,25,26,27,28,29,31)
InChIKeyNVDIBCDHZHPGEJ-UHFFFAOYSA-N
XLogP4.60
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618177) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2.
What is the InChIKey of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is NVDIBCDHZHPGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N4O3S2/c1-4-10-14(9-20(22,23)24)26-13-7-5-6-11(13)16(10)27-18(29)28-33(25,31)17-12(21)8-15(32-17)19(2,3)30/h8,30H,4-7,9H2,1-3H3,(H3,25,26,27,28,29,31).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 508.56 g/mol, XLogP of 4.60, 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-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).