3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H52FN9O5 — CID 165136504

IUPAC3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(OC6CCC(CN7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C44H52FN9O5/c1-44(14-15-44)59-30-6-8-34-32(22-30)41(50-49-34)35-23-38(47-26-46-35)53-16-12-29(13-17-53)58-28-4-2-27(3-5-28)24-51-18-20-52(21-19-51)36-9-7-31-33(40(36)45)25-54(43(31)57)37-10-11-39(55)48-42(37)56/h6-9,22-23,26-29,37H,2-5,10-21,24-25H2,1H3,(H,49,50)(H,48,55,56)
InChIKeyFWZOJYVQIWZDJQ-UHFFFAOYSA-N
MW805.96 g/mol
LogP5.22
Rot. Bonds10

About 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165136504) has the molecular formula C44H52FN9O5 and a molecular weight of 805.96 g/mol. Its IUPAC name is 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165136504
Molecular FormulaC44H52FN9O5
Molecular Weight805.96 g/mol
Exact Mass805.41
IUPAC Name3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(OC6CCC(CN7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)c3c2)CC1
InChIInChI=1S/C44H52FN9O5/c1-44(14-15-44)59-30-6-8-34-32(22-30)41(50-49-34)35-23-38(47-26-46-35)53-16-12-29(13-17-53)58-28-4-2-27(3-5-28)24-51-18-20-52(21-19-51)36-9-7-31-33(40(36)45)25-54(43(31)57)37-10-11-39(55)48-42(37)56/h6-9,22-23,26-29,37H,2-5,10-21,24-25H2,1H3,(H,49,50)(H,48,55,56)
InChIKeyFWZOJYVQIWZDJQ-UHFFFAOYSA-N
XLogP5.22
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.96
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165136504) is 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(OC6CCC(CN7CCN(c8ccc9c(c8F)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)ncn4)c3c2)CC1.
What is the InChIKey of 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FWZOJYVQIWZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN9O5/c1-44(14-15-44)59-30-6-8-34-32(22-30)41(50-49-34)35-23-38(47-26-46-35)53-16-12-29(13-17-53)58-28-4-2-27(3-5-28)24-51-18-20-52(21-19-51)36-9-7-31-33(40(36)45)25-54(43(31)57)37-10-11-39(55)48-42(37)56/h6-9,22-23,26-29,37H,2-5,10-21,24-25H2,1H3,(H,49,50)(H,48,55,56).
What are the key properties of 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 805.96 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-fluoro-6-[4-[[4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165136504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).