3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H49FN8O5 — CID 165137185

IUPAC3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(Oc1ccc2[nH]nc(-c3cc(N4CCC(COC5CCC6(CC5)CN(c5ccc7c(c5F)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncn3)c2c1)C1CC1
InChIInChI=1S/C43H49FN8O5/c1-25(27-2-3-27)57-29-4-6-33-31(18-29)40(49-48-33)34-19-37(46-24-45-34)50-16-12-26(13-17-50)21-56-28-10-14-43(15-11-28)22-51(23-43)35-7-5-30-32(39(35)44)20-52(42(30)55)36-8-9-38(53)47-41(36)54/h4-7,18-19,24-28,36H,2-3,8-17,20-23H2,1H3,(H,48,49)(H,47,53,54)
InChIKeyHFUHBMUPCVPWJA-UHFFFAOYSA-N
MW776.91 g/mol
LogP5.78
Rot. Bonds10

About 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165137185) has the molecular formula C43H49FN8O5 and a molecular weight of 776.91 g/mol. Its IUPAC name is 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165137185
Molecular FormulaC43H49FN8O5
Molecular Weight776.91 g/mol
Exact Mass776.38
IUPAC Name3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(Oc1ccc2[nH]nc(-c3cc(N4CCC(COC5CCC6(CC5)CN(c5ccc7c(c5F)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncn3)c2c1)C1CC1
InChIInChI=1S/C43H49FN8O5/c1-25(27-2-3-27)57-29-4-6-33-31(18-29)40(49-48-33)34-19-37(46-24-45-34)50-16-12-26(13-17-50)21-56-28-10-14-43(15-11-28)22-51(23-43)35-7-5-30-32(39(35)44)20-52(42(30)55)36-8-9-38(53)47-41(36)54/h4-7,18-19,24-28,36H,2-3,8-17,20-23H2,1H3,(H,48,49)(H,47,53,54)
InChIKeyHFUHBMUPCVPWJA-UHFFFAOYSA-N
XLogP5.78
TPSA145.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-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-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165137185) is 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(Oc1ccc2[nH]nc(-c3cc(N4CCC(COC5CCC6(CC5)CN(c5ccc7c(c5F)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)ncn3)c2c1)C1CC1.
What is the InChIKey of 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HFUHBMUPCVPWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49FN8O5/c1-25(27-2-3-27)57-29-4-6-33-31(18-29)40(49-48-33)34-19-37(46-24-45-34)50-16-12-26(13-17-50)21-56-28-10-14-43(15-11-28)22-51(23-43)35-7-5-30-32(39(35)44)20-52(42(30)55)36-8-9-38(53)47-41(36)54/h4-7,18-19,24-28,36H,2-3,8-17,20-23H2,1H3,(H,48,49)(H,47,53,54).
What are the key properties of 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 776.91 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[7-[[1-[6-[5-(1-cyclopropylethoxy)-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methoxy]-2-azaspiro[3.5]nonan-2-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165137185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).