(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

C28H28F2N4O4 — CID 154056566

IUPAC(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
SMILESCC(=O)NNC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(-c4cccc(C)c4C#N)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C28H28F2N4O4/c1-15-6-5-7-22(23(15)12-31)19-8-9-20(32-13-19)10-11-21-16(2)28(29,30)14-27(25(36)34-33-18(4)35)24(21)17(3)38-26(27)37/h5-11,13,16-17,21,24H,14H2,1-4H3,(H,33,35)(H,34,36)/t16-,17+,21-,24-,27+/m0/s1
InChIKeyHXLJPEFGKPGPAK-MCELDGGOSA-N
MW522.55 g/mol
LogP3.95
Rot. Bonds4

About (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

(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 (PubChem CID 154056566) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154056566
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name(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
SMILESCC(=O)NNC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(-c4cccc(C)c4C#N)cn3)[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C28H28F2N4O4/c1-15-6-5-7-22(23(15)12-31)19-8-9-20(32-13-19)10-11-21-16(2)28(29,30)14-27(25(36)34-33-18(4)35)24(21)17(3)38-26(27)37/h5-11,13,16-17,21,24H,14H2,1-4H3,(H,33,35)(H,34,36)/t16-,17+,21-,24-,27+/m0/s1
InChIKeyHXLJPEFGKPGPAK-MCELDGGOSA-N
XLogP3.95
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-4-fluorobenzamide
CID 121335759
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
2-[6-[(E)-2-[(3R,3aS,4R,5S,7aS)-7a-(2,3-dihydrotetrazol-1-yl)-6,6-difluoro-3,5-dimethyl-1-oxo-3a,4,5,7-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130351697
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
(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
(1R,3aR)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[(2R)-1-hydroxypropan-2-yl]-1,5,6-trimethyl-3-oxo-1,4,5,6,7,7a-hexahydro-2-benzofuran-3a-carboxamide
CID 11518761
2-[6-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218
(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
2-[(4R,4aR,5R,6S,8aR)-5-[(E)-2-[5-(2-cyano-3-pyridinyl)-2-pyridinyl]ethenyl]-7,7-difluoro-2-hydroxy-4,6-dimethyl-3,4,4a,5,6,8-hexahydro-2H-benzo[e][1,3]oxazin-8a-yl]acetamide
CID 121291849
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)NNC(=O)[C@@]12CC(F)(F)[C@@H](C)[C@H](C=Cc3ccc(-c4cccc(C)c4C#N)cn3)[C@@H]1[C@@H](C)OC2=O.
What is the InChIKey of (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?
The InChIKey is HXLJPEFGKPGPAK-MCELDGGOSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-15-6-5-7-22(23(15)12-31)19-8-9-20(32-13-19)10-11-21-16(2)28(29,30)14-27(25(36)34-33-18(4)35)24(21)17(3)38-26(27)37/h5-11,13,16-17,21,24H,14H2,1-4H3,(H,33,35)(H,34,36)/t16-,17+,21-,24-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154056566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).