N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

C26H36F2N4O4 — CID 67048912

About N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 67048912) has the molecular formula C26H36F2N4O4 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• PubChem CID: 67048912
• Molecular Formula: C26H36F2N4O4
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
• SMILES: CCN1CCN(c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@H](C(F)F)[C@H]4OCC(=O)[C@H]43)cc2)CC1
• InChI: InChI=1S/C26H36F2N4O4/c1-4-30-9-11-31(12-10-30)18-7-5-17(6-8-18)25(34)29-20(13-16(2)3)26(35)32-14-19(24(27)28)23-22(32)21(33)15-36-23/h5-8,16,19-20,22-24H,4,9-15H2,1-3H3,(H,29,34)/t19-,20-,22+,23+/m0/s1
• InChIKey: GKOFSMNLNYSJTF-JFJDKTSWSA-N
• XLogP: 2.03
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 67048912) is N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3C[C@H](C(F)F)[C@H]4OCC(=O)[C@H]43)cc2)CC1.

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

The InChIKey is GKOFSMNLNYSJTF-JFJDKTSWSA-N. The full InChI is InChI=1S/C26H36F2N4O4/c1-4-30-9-11-31(12-10-30)18-7-5-17(6-8-18)25(34)29-20(13-16(2)3)26(35)32-14-19(24(27)28)23-22(32)21(33)15-36-23/h5-8,16,19-20,22-24H,4,9-15H2,1-3H3,(H,29,34)/t19-,20-,22+,23+/m0/s1.

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

N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 506.59 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).