1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C25H22F3N5O4 — CID 130330696

IUPAC1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESC=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)[C@H]12
InChIInChI=1S/C25H22F3N5O4/c1-12(36-17-9-10-29-23-15(17)5-8-19(34)32-23)3-6-16-13(2)20-21(22(20)37-16)33-24(35)31-18-7-4-14(11-30-18)25(26,27)28/h3-4,6-7,9-11,20-22H,2,5,8H2,1H3,(H,29,32,34)(H2,30,31,33,35)/b12-3+,16-6+/t20-,21-,22-/m0/s1
InChIKeyGMGWZEPKQYKFGP-ODDQBQGKSA-N
MW513.48 g/mol
LogP4.32
Rot. Bonds5

About 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 130330696) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID130330696
Molecular FormulaC25H22F3N5O4
Molecular Weight513.48 g/mol
Exact Mass513.16
IUPAC Name1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESC=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)[C@H]12
InChIInChI=1S/C25H22F3N5O4/c1-12(36-17-9-10-29-23-15(17)5-8-19(34)32-23)3-6-16-13(2)20-21(22(20)37-16)33-24(35)31-18-7-4-14(11-30-18)25(26,27)28/h3-4,6-7,9-11,20-22H,2,5,8H2,1H3,(H,29,32,34)(H2,30,31,33,35)/b12-3+,16-6+/t20-,21-,22-/m0/s1
InChIKeyGMGWZEPKQYKFGP-ODDQBQGKSA-N
XLogP4.32
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]urea
CID 129191889
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90468926
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123670048
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)urea
CID 90469003
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,5-difluorophenyl)urea
CID 90468845
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(3,4-dimethoxyphenyl)urea
CID 90468703
1-(2-methoxy-4-pyridinyl)-3-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]urea
CID 123599621
1-cyclopropyl-3-[(1S,2S,3S)-2-[(3E,5E)-3-hydroxy-6-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]hepta-1,3,5-trien-2-yl]-1-bicyclo[1.1.0]butanyl]urea
CID 129191956
1-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,3,5-trifluorophenyl)urea
CID 123412489
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-[(dimethylamino)methyl]phenyl]urea
CID 90468999
1-[(1R,1aS,6bS)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 90469334
1-[2-methylsulfanyl-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 155586463

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 130330696) is 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is C=C1/C(=C\C=C(/C)Oc2ccnc3c2CCC(=O)N3)O[C@@H]2[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cn3)[C@H]12.
What is the InChIKey of 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is GMGWZEPKQYKFGP-ODDQBQGKSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-12(36-17-9-10-29-23-15(17)5-8-19(34)32-23)3-6-16-13(2)20-21(22(20)37-16)33-24(35)31-18-7-4-14(11-30-18)25(26,27)28/h3-4,6-7,9-11,20-22H,2,5,8H2,1H3,(H,29,32,34)(H2,30,31,33,35)/b12-3+,16-6+/t20-,21-,22-/m0/s1.
What are the key properties of 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 513.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3E,5S,6S)-4-methylidene-3-[(E)-3-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]but-2-enylidene]-2-oxabicyclo[3.1.0]hexan-6-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 130330696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).