(2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

C87H88F6N8O15S — CID 167605981

About (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

(2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 167605981) has the molecular formula C87H88F6N8O15S and a molecular weight of 1631.76 g/mol. Its IUPAC name is (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
• PubChem CID: 167605981
• Molecular Formula: C87H88F6N8O15S
• Molecular Weight: 1631.76 g/mol
• Exact Mass: 1630.60
• IUPAC Name: (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2ccc(OC(C)(F)F)cc2)c2c(c1CO)CCO2.C=CC(=O)Nc1cc(-c2ccc(S(C)(F)(F)(F)F)cc2)c2c(c1CO)CCO2.CC(C)c1ccc(-c2cc(NC(=O)[C@@]3(CCC(N)=O)CO3)c(C#N)c3c2OCC3)cc1.CC(C)c1ccc(-c2cc(NC(=O)[C@]3(CCC(N)=O)CO3)c(C#N)c3c2OCC3)cc1
• InChI: InChI=1S/2C24H25N3O4.C20H19F2NO4.C19H19F4NO3S/c2*1-14(2)15-3-5-16(6-4-15)18-11-20(19(12-25)17-8-10-30-22(17)18)27-23(29)24(13-31-24)9-7-21(26)28;1-3-18(25)23-17-10-15(19-14(8-9-26-19)16(17)11-24)12-4-6-13(7-5-12)27-20(2,21)22;1-3-18(26)24-17-10-15(19-14(8-9-27-19)16(17)11-25)12-4-6-13(7-5-12)28(2,20,21,22)23/h2*3-6,11,14H,7-10,13H2,1-2H3,(H2,26,28)(H,27,29);3-7,10,24H,1,8-9,11H2,2H3,(H,23,25);3-7,10,25H,1,8-9,11H2,2H3,(H,24,26)/t2*24-;;/m10../s1
• InChIKey: KJSXUYDVNPOSBL-YYISUBIMSA-N
• XLogP: 15.72
• TPSA: 361.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1631.76
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The IUPAC name of (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 167605981) is (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

What is the SMILES notation for (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The canonical SMILES for (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc(OC(C)(F)F)cc2)c2c(c1CO)CCO2.C=CC(=O)Nc1cc(-c2ccc(S(C)(F)(F)(F)F)cc2)c2c(c1CO)CCO2.CC(C)c1ccc(-c2cc(NC(=O)[C@@]3(CCC(N)=O)CO3)c(C#N)c3c2OCC3)cc1.CC(C)c1ccc(-c2cc(NC(=O)[C@]3(CCC(N)=O)CO3)c(C#N)c3c2OCC3)cc1.

What is the InChIKey of (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

The InChIKey is KJSXUYDVNPOSBL-YYISUBIMSA-N. The full InChI is InChI=1S/2C24H25N3O4.C20H19F2NO4.C19H19F4NO3S/c2*1-14(2)15-3-5-16(6-4-15)18-11-20(19(12-25)17-8-10-30-22(17)18)27-23(29)24(13-31-24)9-7-21(26)28;1-3-18(25)23-17-10-15(19-14(8-9-26-19)16(17)11-24)12-4-6-13(7-5-12)27-20(2,21)22;1-3-18(26)24-17-10-15(19-14(8-9-27-19)16(17)11-25)12-4-6-13(7-5-12)28(2,20,21,22)23/h2*3-6,11,14H,7-10,13H2,1-2H3,(H2,26,28)(H,27,29);3-7,10,24H,1,8-9,11H2,2H3,(H,23,25);3-7,10,25H,1,8-9,11H2,2H3,(H,24,26)/t2*24-;;/m10../s1.

What are the key properties of (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?

(2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 1631.76 g/mol, XLogP of 15.72, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;(2S)-2-(3-amino-3-oxopropyl)-N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]oxirane-2-carboxamide;N-[7-[4-(1,1-difluoroethoxy)phenyl]-4-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide;N-[4-(hydroxymethyl)-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 167605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).