1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea

C29H33F2N3O3 — CID 121335529

IUPAC1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(NC(=O)NC3CCC3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C29H33F2N3O3/c1-17-7-4-5-10-23(17)20-11-12-21(32-15-20)13-14-24-18(2)29(30,31)16-28(25(24)19(3)37-26(28)35)34-27(36)33-22-8-6-9-22/h4-5,7,10-15,18-19,22,24-25H,6,8-9,16H2,1-3H3,(H2,33,34,36)/b14-13+/t18-,19+,24-,25-,28-/m0/s1
InChIKeyQUSXQRFNPUMNJU-PUALJMSDSA-N
MW509.60 g/mol
LogP5.51
Rot. Bonds5

About 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea

1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea (PubChem CID 121335529) has the molecular formula C29H33F2N3O3 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
PubChem CID121335529
Molecular FormulaC29H33F2N3O3
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea
SMILESCc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(NC(=O)NC3CCC3)CC(F)(F)[C@H]2C)nc1
InChIInChI=1S/C29H33F2N3O3/c1-17-7-4-5-10-23(17)20-11-12-21(32-15-20)13-14-24-18(2)29(30,31)16-28(25(24)19(3)37-26(28)35)34-27(36)33-22-8-6-9-22/h4-5,7,10-15,18-19,22,24-25H,6,8-9,16H2,1-3H3,(H2,33,34,36)/b14-13+/t18-,19+,24-,25-,28-/m0/s1
InChIKeyQUSXQRFNPUMNJU-PUALJMSDSA-N
XLogP5.51
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea with MolForge

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Related Compounds

(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-7a-(1,3-thiazol-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335535
(3R,3aS,4R,5S,7aR)-6,6-difluoro-3,5-dimethyl-7a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 121335514
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-6,6-difluoro-3,5-dimethyl-1-oxo-7a-(pyrimidin-5-ylamino)-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 121335746
(1R,3aR,6S,7R,7aS)-N'-acetyl-7-[2-[5-(2-cyano-3-methylphenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbohydrazide
CID 154056566
2-[6-[(E)-2-[(3R,4R,7aS)-6,6-difluoro-3,5-dimethyl-7a-(1,3-oxazol-4-ylmethylamino)-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 127053974
methyl (1R,3aR,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carboxylate
CID 121475775
2-[6-[2-[(3R,3aS,4R,5S,7aR)-7a-(3-tert-butyl-1H-pyrazol-5-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 154056578
(1R,4R,5S,6R,7S)-8-fluoro-6-[(E)-2-[5-(2-methoxy-3-pyridinyl)-2-pyridinyl]ethenyl]-4,7-dimethyl-3-oxa-9-azatricyclo[6.3.1.01,5]dodecane-2,10-dione
CID 130206715
(3R,3aR,4S,5S,7aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-6,6-difluoro-3,5-dimethyl-7a-methylsulfonyl-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
CID 123846235
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700
(1R,3aR,4aS,5R,8aR,9S,9aS)-9-[(E)-2-[5-(2-chlorophenyl)-2-pyridinyl]ethenyl]-5-fluoro-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 59975474
(1R,3aR)-6-ethyl-N-(2-hydroxyethyl)-1,5-dimethyl-3-oxo-7-[(E)-2-(5-phenyl-2-pyridinyl)ethenyl]-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
CID 11532754

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea?
The IUPAC name of 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea (CID 121335529) is 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea.
What is the SMILES notation for 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea?
The canonical SMILES for 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea is Cc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@]3(NC(=O)NC3CCC3)CC(F)(F)[C@H]2C)nc1.
What is the InChIKey of 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea?
The InChIKey is QUSXQRFNPUMNJU-PUALJMSDSA-N. The full InChI is InChI=1S/C29H33F2N3O3/c1-17-7-4-5-10-23(17)20-11-12-21(32-15-20)13-14-24-18(2)29(30,31)16-28(25(24)19(3)37-26(28)35)34-27(36)33-22-8-6-9-22/h4-5,7,10-15,18-19,22,24-25H,6,8-9,16H2,1-3H3,(H2,33,34,36)/b14-13+/t18-,19+,24-,25-,28-/m0/s1.
What are the key properties of 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea?
1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea has a molecular weight of 509.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,6S,7R,7aS)-5,5-difluoro-1,6-dimethyl-7-[(E)-2-[5-(2-methylphenyl)-2-pyridinyl]ethenyl]-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-3-cyclobutylurea is sourced from PubChem (CID 121335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).