3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione

C41H50FN7O8 — CID 158466050

IUPAC3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)CC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C41H50FN7O8/c1-27-25-49(37-24-35(43-26-44-37)39-32-22-30(57-41(2)9-10-41)5-7-34(32)46-47-39)12-11-48(27)13-14-53-15-16-54-17-18-55-19-20-56-29-4-6-31(33(42)23-29)36(50)21-28-3-8-38(51)45-40(28)52/h4-7,22-24,26-28H,3,8-21,25H2,1-2H3,(H,46,47)(H,45,51,52)/t27-,28?/m0/s1
InChIKeyHIKOASGOPAKZLC-MBMZGMDYSA-N
MW787.89 g/mol
LogP4.36
Rot. Bonds20

About 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione

3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione (PubChem CID 158466050) has the molecular formula C41H50FN7O8 and a molecular weight of 787.89 g/mol. Its IUPAC name is 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione
PubChem CID158466050
Molecular FormulaC41H50FN7O8
Molecular Weight787.89 g/mol
Exact Mass787.37
IUPAC Name3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione
SMILESC[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)CC2CCC(=O)NC2=O)c(F)c1
InChIInChI=1S/C41H50FN7O8/c1-27-25-49(37-24-35(43-26-44-37)39-32-22-30(57-41(2)9-10-41)5-7-34(32)46-47-39)12-11-48(27)13-14-53-15-16-54-17-18-55-19-20-56-29-4-6-31(33(42)23-29)36(50)21-28-3-8-38(51)45-40(28)52/h4-7,22-24,26-28H,3,8-21,25H2,1-2H3,(H,46,47)(H,45,51,52)/t27-,28?/m0/s1
InChIKeyHIKOASGOPAKZLC-MBMZGMDYSA-N
XLogP4.36
TPSA170.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione (CID 158466050) is 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione is C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCN1CCOCCOCCOCCOc1ccc(C(=O)CC2CCC(=O)NC2=O)c(F)c1.
What is the InChIKey of 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione?
The InChIKey is HIKOASGOPAKZLC-MBMZGMDYSA-N. The full InChI is InChI=1S/C41H50FN7O8/c1-27-25-49(37-24-35(43-26-44-37)39-32-22-30(57-41(2)9-10-41)5-7-34(32)46-47-39)12-11-48(27)13-14-53-15-16-54-17-18-55-19-20-56-29-4-6-31(33(42)23-29)36(50)21-28-3-8-38(51)45-40(28)52/h4-7,22-24,26-28H,3,8-21,25H2,1-2H3,(H,46,47)(H,45,51,52)/t27-,28?/m0/s1.
What are the key properties of 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione?
3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione has a molecular weight of 787.89 g/mol, XLogP of 4.36, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[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]phenyl]-2-oxoethyl]piperidine-2,6-dione is sourced from PubChem (CID 158466050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).