(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C29H34FN3O5S — CID 155276182

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)OC1OC1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C29H34FN3O5S/c1-29(2,3)38-28-27(37-28)33-22-11-10-20(13-22)25(33)26(34)32-21(16-31)12-19-9-8-18(15-24(19)30)17-6-5-7-23(14-17)39(4,35)36/h5-9,14-15,20-22,25,27-28H,10-13H2,1-4H3,(H,32,34)/t20-,21-,22+,25-,27?,28?/m0/s1
InChIKeyWQPFJCFDDHPPOL-FMBNFBITSA-N
MW555.67 g/mol
LogP3.80
Rot. Bonds8

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276182) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155276182
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)(C)OC1OC1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F
InChIInChI=1S/C29H34FN3O5S/c1-29(2,3)38-28-27(37-28)33-22-11-10-20(13-22)25(33)26(34)32-21(16-31)12-19-9-8-18(15-24(19)30)17-6-5-7-23(14-17)39(4,35)36/h5-9,14-15,20-22,25,27-28H,10-13H2,1-4H3,(H,32,34)/t20-,21-,22+,25-,27?,28?/m0/s1
InChIKeyWQPFJCFDDHPPOL-FMBNFBITSA-N
XLogP3.80
TPSA112.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276182) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)(C)OC1OC1N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1F.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is WQPFJCFDDHPPOL-FMBNFBITSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-29(2,3)38-28-27(37-28)33-22-11-10-20(13-22)25(33)26(34)32-21(16-31)12-19-9-8-18(15-24(19)30)17-6-5-7-23(14-17)39(4,35)36/h5-9,14-15,20-22,25,27-28H,10-13H2,1-4H3,(H,32,34)/t20-,21-,22+,25-,27?,28?/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 555.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methylsulfonylphenyl)phenyl]ethyl]-2-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).