2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide

C26H34F2N4O4 — CID 140563634

About 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide

2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 140563634) has the molecular formula C26H34F2N4O4 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 140563634
• Molecular Formula: C26H34F2N4O4
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](C(F)F)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1
• InChI: InChI=1S/C26H34F2N4O4/c1-30-8-10-31(11-9-30)16-6-7-17(25(29)34)18(12-16)21(15-4-2-3-5-15)26(35)32-13-19(24(27)28)23-22(32)20(33)14-36-23/h6-7,12,15,19,21-24H,2-5,8-11,13-14H2,1H3,(H2,29,34)/t19-,21-,22+,23+/m0/s1
• InChIKey: YIVNEDSKHZJEHZ-KZKAQZJJSA-N
• XLogP: 1.87
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 140563634) is 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c([C@@H](C(=O)N3C[C@H](C(F)F)[C@H]4OCC(=O)[C@H]43)C3CCCC3)c2)CC1.

What is the InChIKey of 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is YIVNEDSKHZJEHZ-KZKAQZJJSA-N. The full InChI is InChI=1S/C26H34F2N4O4/c1-30-8-10-31(11-9-30)16-6-7-17(25(29)34)18(12-16)21(15-4-2-3-5-15)26(35)32-13-19(24(27)28)23-22(32)20(33)14-36-23/h6-7,12,15,19,21-24H,2-5,8-11,13-14H2,1H3,(H2,29,34)/t19-,21-,22+,23+/m0/s1.

What are the key properties of 2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide?

2-[(1S)-2-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 504.58 g/mol, XLogP of 1.87, 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,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).