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

C26H36F2N4O4 — CID 67048608

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

N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 67048608) has the molecular formula C26H36F2N4O4 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 67048608
• Molecular Formula: C26H36F2N4O4
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CCC(C)(C)C(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21
• InChI: InChI=1S/C26H36F2N4O4/c1-5-26(2,3)22(25(35)32-14-18(23(27)28)21-20(32)19(33)15-36-21)29-24(34)16-6-8-17(9-7-16)31-12-10-30(4)11-13-31/h6-9,18,20-23H,5,10-15H2,1-4H3,(H,29,34)/t18-,20+,21+,22?/m0/s1
• InChIKey: MCXYQZANAVTPJE-JKCSXKQMSA-N
• XLogP: 2.03
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 67048608) is N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is CCC(C)(C)C(NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)N1C[C@H](C(F)F)[C@H]2OCC(=O)[C@H]21.

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

The InChIKey is MCXYQZANAVTPJE-JKCSXKQMSA-N. The full InChI is InChI=1S/C26H36F2N4O4/c1-5-26(2,3)22(25(35)32-14-18(23(27)28)21-20(32)19(33)15-36-21)29-24(34)16-6-8-17(9-7-16)31-12-10-30(4)11-13-31/h6-9,18,20-23H,5,10-15H2,1-4H3,(H,29,34)/t18-,20+,21+,22?/m0/s1.

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

N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 506.59 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aS,6S,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 67048608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).