2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

C39H40F2N8O6 — CID 169086107

IUPAC2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C39H40F2N8O6/c1-21-30(16-25-24-14-23(40)2-3-29(24)44-36(25)52)42-18-31(21)43-35(51)20-47-12-10-46(11-13-47)19-22-6-8-48(9-7-22)33-17-27-26(15-28(33)41)38(54)49(39(27)55)32-4-5-34(50)45-37(32)53/h2-3,14-18,22,32,42H,4-13,19-20H2,1H3,(H,43,51)(H,44,52)(H,45,50,53)/b25-16-
InChIKeySIXMINFRKWJPEW-XYGWBWBKSA-N
MW754.80 g/mol
LogP2.97
Rot. Bonds8

About 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (PubChem CID 169086107) has the molecular formula C39H40F2N8O6 and a molecular weight of 754.80 g/mol. Its IUPAC name is 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
PubChem CID169086107
Molecular FormulaC39H40F2N8O6
Molecular Weight754.80 g/mol
Exact Mass754.30
IUPAC Name2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C39H40F2N8O6/c1-21-30(16-25-24-14-23(40)2-3-29(24)44-36(25)52)42-18-31(21)43-35(51)20-47-12-10-46(11-13-47)19-22-6-8-48(9-7-22)33-17-27-26(15-28(33)41)38(54)49(39(27)55)32-4-5-34(50)45-37(32)53/h2-3,14-18,22,32,42H,4-13,19-20H2,1H3,(H,43,51)(H,44,52)(H,45,50,53)/b25-16-
InChIKeySIXMINFRKWJPEW-XYGWBWBKSA-N
XLogP2.97
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.80
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The IUPAC name of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (CID 169086107) is 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is Cc1c(NC(=O)CN2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The InChIKey is SIXMINFRKWJPEW-XYGWBWBKSA-N. The full InChI is InChI=1S/C39H40F2N8O6/c1-21-30(16-25-24-14-23(40)2-3-29(24)44-36(25)52)42-18-31(21)43-35(51)20-47-12-10-46(11-13-47)19-22-6-8-48(9-7-22)33-17-27-26(15-28(33)41)38(54)49(39(27)55)32-4-5-34(50)45-37(32)53/h2-3,14-18,22,32,42H,4-13,19-20H2,1H3,(H,43,51)(H,44,52)(H,45,50,53)/b25-16-.
What are the key properties of 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide has a molecular weight of 754.80 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 169086107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).