(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C20H24F2N4O2S2 — CID 146617456

IUPAC(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-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)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F2N4O2S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-30(23)17-12(21)9-14(29-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyOSOQCGSVDAPKOU-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.53
Rot. Bonds4

About (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617456) has the molecular formula C20H24F2N4O2S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617456
Molecular FormulaC20H24F2N4O2S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC Name(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-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)c1sc(C(C)(C)O)cc1F)CCC2
InChIInChI=1S/C20H24F2N4O2S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-30(23)17-12(21)9-14(29-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27)
InChIKeyOSOQCGSVDAPKOU-UHFFFAOYSA-N
XLogP4.53
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617456) is (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-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)c1sc(C(C)(C)O)cc1F)CCC2.
What is the InChIKey of (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is OSOQCGSVDAPKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2S2/c1-10-15(11-5-4-6-13(11)24-16(10)20(22)7-8-20)25-18(27)26-30(23)17-12(21)9-14(29-17)19(2,3)28/h9,28H,4-8H2,1-3H3,(H3,23,24,25,26,27).
What are the key properties of (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
(1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 454.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-λ4-sulfanylidene]-3-[2-(1-fluorocyclopropyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).