About (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
(1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (PubChem CID 118510694) has the molecular formula C24H19F2N3O2
and a molecular weight of 419.43 g/mol. Its IUPAC name is (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
Molecular Properties
| Compound Name | (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide |
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| PubChem CID | 118510694 |
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| Molecular Formula | C24H19F2N3O2 |
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| Molecular Weight | 419.43 g/mol |
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| Exact Mass | 419.14 |
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| IUPAC Name | (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide |
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| SMILES | Nc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1 |
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| InChI | InChI=1S/C24H19F2N3O2/c25-17-4-2-1-3-15(17)16-6-5-14(12-18(16)26)29-24(30)23-20-8-7-19(31-20)22(23)13-9-10-28-21(27)11-13/h1-6,9-12,19-20H,7-8H2,(H2,27,28)(H,29,30)/t19-,20-/m0/s1 |
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| InChIKey | OHSKGKDRWPYOQO-PMACEKPBSA-N |
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| XLogP | 4.56 |
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| TPSA | 77.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 419.43 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The IUPAC name of (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide (CID 118510694) is (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide.
What is the SMILES notation for (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The canonical SMILES for (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is Nc1cc(C2=C(C(=O)Nc3ccc(-c4ccccc4F)c(F)c3)[C@@H]3CC[C@@H]2O3)ccn1.
What is the InChIKey of (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
The InChIKey is OHSKGKDRWPYOQO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c25-17-4-2-1-3-15(17)16-6-5-14(12-18(16)26)29-24(30)23-20-8-7-19(31-20)22(23)13-9-10-28-21(27)11-13/h1-6,9-12,19-20H,7-8H2,(H2,27,28)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide?
(1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-(2-amino-4-pyridinyl)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide is sourced from PubChem (CID 118510694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).