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]-5-methyl-1,2-oxazole-3-carboxamide

C29H26F2N4O4 — CID 121335756

About 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]-5-methyl-1,2-oxazole-3-carboxamide

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]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 121335756) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 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]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 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]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 121335756
• Molecular Formula: C29H26F2N4O4
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.19
• IUPAC Name: 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]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C#N)cn4)[C@@H]2[C@@H](C)OC3=O)no1
• InChI: InChI=1S/C29H26F2N4O4/c1-16-12-24(35-39-16)26(36)34-28-15-29(30,31)17(2)22(25(28)18(3)38-27(28)37)11-10-21-9-8-20(14-33-21)23-7-5-4-6-19(23)13-32/h4-12,14,17-18,22,25H,15H2,1-3H3,(H,34,36)/b11-10+/t17-,18+,22-,25-,28-/m0/s1
• InChIKey: HCQUVNARFFCDTC-GCZNCBTJSA-N
• XLogP: 4.95
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of 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]-5-methyl-1,2-oxazole-3-carboxamide (CID 121335756) is 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]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 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]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for 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]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@@]23CC(F)(F)[C@@H](C)[C@H](/C=C/c4ccc(-c5ccccc5C#N)cn4)[C@@H]2[C@@H](C)OC3=O)no1.

What is the InChIKey of 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]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is HCQUVNARFFCDTC-GCZNCBTJSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c1-16-12-24(35-39-16)26(36)34-28-15-29(30,31)17(2)22(25(28)18(3)38-27(28)37)11-10-21-9-8-20(14-33-21)23-7-5-4-6-19(23)13-32/h4-12,14,17-18,22,25H,15H2,1-3H3,(H,34,36)/b11-10+/t17-,18+,22-,25-,28-/m0/s1.

What are the key properties of 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]-5-methyl-1,2-oxazole-3-carboxamide?

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]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 121335756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).