N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

C30H34F3N5O4S — CID 87205497

About N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (PubChem CID 87205497) has the molecular formula C30H34F3N5O4S and a molecular weight of 617.69 g/mol. Its IUPAC name is N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• PubChem CID: 87205497
• Molecular Formula: C30H34F3N5O4S
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.23
• IUPAC Name: N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
• SMILES: CN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCC4)N4CC(C=C(F)F)C5OCC(=O)C54)cc3)c(F)s2)CC1
• InChI: InChI=1S/C30H34F3N5O4S/c1-36-10-12-37(13-11-36)29-34-24(27(33)43-29)18-6-8-19(9-7-18)28(41)35-30(17-39,21-4-2-3-5-21)38-15-20(14-23(31)32)26-25(38)22(40)16-42-26/h6-9,14,17,20-21,25-26H,2-5,10-13,15-16H2,1H3,(H,35,41)
• InChIKey: IQLYAXBMSCAGBL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The IUPAC name of N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide (CID 87205497) is N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide.

What is the SMILES notation for N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The canonical SMILES for N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)NC(C=O)(C4CCCC4)N4CC(C=C(F)F)C5OCC(=O)C54)cc3)c(F)s2)CC1.

What is the InChIKey of N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

The InChIKey is IQLYAXBMSCAGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N5O4S/c1-36-10-12-37(13-11-36)29-34-24(27(33)43-29)18-6-8-19(9-7-18)28(41)35-30(17-39,21-4-2-3-5-21)38-15-20(14-23(31)32)26-25(38)22(40)16-42-26/h6-9,14,17,20-21,25-26H,2-5,10-13,15-16H2,1H3,(H,35,41).

What are the key properties of N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide?

N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide has a molecular weight of 617.69 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopentyl-1-[6-(2,2-difluoroethenyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-2-oxoethyl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide is sourced from PubChem (CID 87205497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).