2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

C28H39FN4O4 — CID 140546146

About 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide

2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (PubChem CID 140546146) has the molecular formula C28H39FN4O4 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• PubChem CID: 140546146
• Molecular Formula: C28H39FN4O4
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide
• SMILES: CC(C)N1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](F)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)c2)CC1
• InChI: InChI=1S/C28H39FN4O4/c1-17(2)31-10-12-32(13-11-31)19-8-9-20(27(30)35)21(14-19)24(18-6-4-3-5-7-18)28(36)33-15-22(29)26-25(33)23(34)16-37-26/h8-9,14,17-18,22,24-26H,3-7,10-13,15-16H2,1-2H3,(H2,30,35)/t22-,24-,25+,26+/m0/s1
• InChIKey: CIUFGDIIGVGFST-ADXHGGABSA-N
• XLogP: 2.50
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide (CID 140546146) is 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is CC(C)N1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](F)[C@H]4OCC(=O)[C@H]43)C3CCCCC3)c2)CC1.

What is the InChIKey of 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

The InChIKey is CIUFGDIIGVGFST-ADXHGGABSA-N. The full InChI is InChI=1S/C28H39FN4O4/c1-17(2)31-10-12-32(13-11-31)19-8-9-20(27(30)35)21(14-19)24(18-6-4-3-5-7-18)28(36)33-15-22(29)26-25(33)23(34)16-37-26/h8-9,14,17-18,22,24-26H,3-7,10-13,15-16H2,1-2H3,(H2,30,35)/t22-,24-,25+,26+/m0/s1.

What are the key properties of 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide?

2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide has a molecular weight of 514.64 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-[(3aS,6S,6aS)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(4-propan-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).