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

C27H38F2N4O4 — CID 140563670

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

2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (PubChem CID 140563670) has the molecular formula C27H38F2N4O4 and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• PubChem CID: 140563670
• Molecular Formula: C27H38F2N4O4
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
• SMILES: CCCN1CCN(c2ccc(C(N)=O)c([C@H](CC(C)C)C(=O)N3C[C@@H](C(F)F)[C@H]4OCC(=O)[C@H]43)c2)CC1
• InChI: InChI=1S/C27H38F2N4O4/c1-4-7-31-8-10-32(11-9-31)17-5-6-18(26(30)35)19(13-17)20(12-16(2)3)27(36)33-14-21(25(28)29)24-23(33)22(34)15-37-24/h5-6,13,16,20-21,23-25H,4,7-12,14-15H2,1-3H3,(H2,30,35)/t20-,21+,23+,24+/m0/s1
• InChIKey: ZOKAQNRQEFQGQO-XWVZOOPGSA-N
• XLogP: 2.51
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide (CID 140563670) is 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is CCCN1CCN(c2ccc(C(N)=O)c([C@H](CC(C)C)C(=O)N3C[C@@H](C(F)F)[C@H]4OCC(=O)[C@H]43)c2)CC1.

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

The InChIKey is ZOKAQNRQEFQGQO-XWVZOOPGSA-N. The full InChI is InChI=1S/C27H38F2N4O4/c1-4-7-31-8-10-32(11-9-31)17-5-6-18(26(30)35)19(13-17)20(12-16(2)3)27(36)33-14-21(25(28)29)24-23(33)22(34)15-37-24/h5-6,13,16,20-21,23-25H,4,7-12,14-15H2,1-3H3,(H2,30,35)/t20-,21+,23+,24+/m0/s1.

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

2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide is sourced from PubChem (CID 140563670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).