(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

C24H24F2N6O2 — CID 71736209

IUPAC(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12
InChIInChI=1S/C24H24F2N6O2/c1-13-17(20-14(2)34-22(33)23(20,27)12-24(13,25)26)10-9-16-8-7-15(11-28-16)18-5-3-4-6-19(18)21-29-31-32-30-21/h3-11,13-14,17,20H,12,27H2,1-2H3,(H,29,30,31,32)/b10-9+/t13-,14+,17-,20-,23-/m0/s1
InChIKeyLORPBLJTASNMSI-WJZAPOKJSA-N
MW466.49 g/mol
LogP3.49
Rot. Bonds4

About (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one

(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 71736209) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
PubChem CID71736209
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12
InChIInChI=1S/C24H24F2N6O2/c1-13-17(20-14(2)34-22(33)23(20,27)12-24(13,25)26)10-9-16-8-7-15(11-28-16)18-5-3-4-6-19(18)21-29-31-32-30-21/h3-11,13-14,17,20H,12,27H2,1-2H3,(H,29,30,31,32)/b10-9+/t13-,14+,17-,20-,23-/m0/s1
InChIKeyLORPBLJTASNMSI-WJZAPOKJSA-N
XLogP3.49
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one (CID 71736209) is (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is C[C@H]1OC(=O)[C@]2(N)CC(F)(F)[C@@H](C)[C@H](/C=C/c3ccc(-c4ccccc4-c4nn[nH]n4)cn3)[C@H]12.
What is the InChIKey of (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is LORPBLJTASNMSI-WJZAPOKJSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-13-17(20-14(2)34-22(33)23(20,27)12-24(13,25)26)10-9-16-8-7-15(11-28-16)18-5-3-4-6-19(18)21-29-31-32-30-21/h3-11,13-14,17,20H,12,27H2,1-2H3,(H,29,30,31,32)/b10-9+/t13-,14+,17-,20-,23-/m0/s1.
What are the key properties of (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 466.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,7aS)-7a-amino-6,6-difluoro-3,5-dimethyl-4-[(E)-2-[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]ethenyl]-3a,4,5,7-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 71736209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).