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

C20H24F2N4O3S2 — CID 146617455

IUPAC1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C2(F)CC2)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F2N4O3S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-31(23,29)17-12(21)9-14(30-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyXLXLCPAOEBXMAZ-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.20
Rot. Bonds4

About 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617455) has the molecular formula C20H24F2N4O3S2 and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617455
Molecular FormulaC20H24F2N4O3S2
Molecular Weight470.57 g/mol
Exact Mass470.13
IUPAC Name1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C2(F)CC2)nc2c(c1NC(=O)N=S(N)(=O)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F2N4O3S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-31(23,29)17-12(21)9-14(30-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27,29)
InChIKeyXLXLCPAOEBXMAZ-UHFFFAOYSA-N
XLogP4.20
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617455) is 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1c(C2(F)CC2)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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is XLXLCPAOEBXMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-31(23,29)17-12(21)9-14(30-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27,29).
What are the key properties of 1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 470.57 g/mol, XLogP of 4.20, 4 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-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).