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-cyclopropylpiperazin-1-yl)benzamide

C28H37FN4O4 — CID 140546181

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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)benzamide (PubChem CID 140546181) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)benzamide
• PubChem CID: 140546181
• Molecular Formula: C28H37FN4O4
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.28
• 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-cyclopropylpiperazin-1-yl)benzamide
• SMILES: NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1[C@@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1
• InChI: InChI=1S/C28H37FN4O4/c29-22-15-33(25-23(34)16-37-26(22)25)28(36)24(17-4-2-1-3-5-17)21-14-19(8-9-20(21)27(30)35)32-12-10-31(11-13-32)18-6-7-18/h8-9,14,17-18,22,24-26H,1-7,10-13,15-16H2,(H2,30,35)/t22-,24-,25+,26+/m0/s1
• InChIKey: KZANYZAJQPNBIF-ADXHGGABSA-N
• XLogP: 2.25
• 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	512.63
LogP ≤ 5	2.25
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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)benzamide (CID 140546181) 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-cyclopropylpiperazin-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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)benzamide is NC(=O)c1ccc(N2CCN(C3CC3)CC2)cc1[C@@H](C(=O)N1C[C@H](F)[C@H]2OCC(=O)[C@H]21)C1CCCCC1.

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-cyclopropylpiperazin-1-yl)benzamide?

The InChIKey is KZANYZAJQPNBIF-ADXHGGABSA-N. The full InChI is InChI=1S/C28H37FN4O4/c29-22-15-33(25-23(34)16-37-26(22)25)28(36)24(17-4-2-1-3-5-17)21-14-19(8-9-20(21)27(30)35)32-12-10-31(11-13-32)18-6-7-18/h8-9,14,17-18,22,24-26H,1-7,10-13,15-16H2,(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-cyclopropylpiperazin-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-cyclopropylpiperazin-1-yl)benzamide has a molecular weight of 512.63 g/mol, XLogP of 2.25, 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-cyclopropylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140546181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).