N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

C40H49FN8O8 — CID 156867055

IUPACN-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C40H49FN8O8/c1-26-24-49(35-23-34(42-25-43-35)37-30-21-28(57-40(2)9-10-40)4-6-32(30)46-47-37)12-11-48(26)13-14-53-15-16-54-17-18-55-19-20-56-27-3-5-29(31(41)22-27)38(51)44-33-7-8-36(50)45-39(33)52/h3-6,21-23,25-26,33H,7-20,24H2,1-2H3,(H,44,51)(H,46,47)(H,45,50,52)/t26-,33?/m0/s1
InChIKeyRFYNWJUUHQNPQZ-AYTRYJACSA-N
MW788.88 g/mol
LogP3.26
Rot. Bonds19

About N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide

N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (PubChem CID 156867055) has the molecular formula C40H49FN8O8 and a molecular weight of 788.88 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.

Molecular Properties

Compound NameN-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
PubChem CID156867055
Molecular FormulaC40H49FN8O8
Molecular Weight788.88 g/mol
Exact Mass788.37
IUPAC NameN-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C40H49FN8O8/c1-26-24-49(35-23-34(42-25-43-35)37-30-21-28(57-40(2)9-10-40)4-6-32(30)46-47-37)12-11-48(26)13-14-53-15-16-54-17-18-55-19-20-56-27-3-5-29(31(41)22-27)38(51)44-33-7-8-36(50)45-39(33)52/h3-6,21-23,25-26,33H,7-20,24H2,1-2H3,(H,44,51)(H,46,47)(H,45,50,52)/t26-,33?/m0/s1
InChIKeyRFYNWJUUHQNPQZ-AYTRYJACSA-N
XLogP3.26
TPSA182.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide (CID 156867055) is N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide.
What is the SMILES notation for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)NC2CCC(=O)NC2=O)c(F)c1.
What is the InChIKey of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
The InChIKey is RFYNWJUUHQNPQZ-AYTRYJACSA-N. The full InChI is InChI=1S/C40H49FN8O8/c1-26-24-49(35-23-34(42-25-43-35)37-30-21-28(57-40(2)9-10-40)4-6-32(30)46-47-37)12-11-48(26)13-14-53-15-16-54-17-18-55-19-20-56-27-3-5-29(31(41)22-27)38(51)44-33-7-8-36(50)45-39(33)52/h3-6,21-23,25-26,33H,7-20,24H2,1-2H3,(H,44,51)(H,46,47)(H,45,50,52)/t26-,33?/m0/s1.
What are the key properties of N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide?
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide has a molecular weight of 788.88 g/mol, XLogP of 3.26, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dioxopiperidin-3-yl)-2-fluoro-4-[2-[2-[2-[2-[(2S)-2-methyl-4-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzamide is sourced from PubChem (CID 156867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).