5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

C45H54FN9O4 — CID 165137613

IUPAC5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CN6CCN(CC7CCN(c8ccc9c(c8)C(=O)N(C8CCCNC8=O)C9=O)CC7)CC6)CC5)ncc4F)c3c2)CC1
InChIInChI=1S/C45H54FN9O4/c1-45(12-13-45)59-32-5-7-38-36(24-32)41(50-49-38)35-25-40(48-26-37(35)46)54-17-10-30(11-18-54)28-52-21-19-51(20-22-52)27-29-8-15-53(16-9-29)31-4-6-33-34(23-31)44(58)55(43(33)57)39-3-2-14-47-42(39)56/h4-7,23-26,29-30,39H,2-3,8-22,27-28H2,1H3,(H,47,56)(H,49,50)
InChIKeyYMLZSYKJOPBTEZ-UHFFFAOYSA-N
MW803.98 g/mol
LogP5.32
Rot. Bonds10

About 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 165137613) has the molecular formula C45H54FN9O4 and a molecular weight of 803.98 g/mol. Its IUPAC name is 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID165137613
Molecular FormulaC45H54FN9O4
Molecular Weight803.98 g/mol
Exact Mass803.43
IUPAC Name5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CN6CCN(CC7CCN(c8ccc9c(c8)C(=O)N(C8CCCNC8=O)C9=O)CC7)CC6)CC5)ncc4F)c3c2)CC1
InChIInChI=1S/C45H54FN9O4/c1-45(12-13-45)59-32-5-7-38-36(24-32)41(50-49-38)35-25-40(48-26-37(35)46)54-17-10-30(11-18-54)28-52-21-19-51(20-22-52)27-29-8-15-53(16-9-29)31-4-6-33-34(23-31)44(58)55(43(33)57)39-3-2-14-47-42(39)56/h4-7,23-26,29-30,39H,2-3,8-22,27-28H2,1H3,(H,47,56)(H,49,50)
InChIKeyYMLZSYKJOPBTEZ-UHFFFAOYSA-N
XLogP5.32
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.98
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 165137613) is 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is CC1(Oc2ccc3[nH]nc(-c4cc(N5CCC(CN6CCN(CC7CCN(c8ccc9c(c8)C(=O)N(C8CCCNC8=O)C9=O)CC7)CC6)CC5)ncc4F)c3c2)CC1.
What is the InChIKey of 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YMLZSYKJOPBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54FN9O4/c1-45(12-13-45)59-32-5-7-38-36(24-32)41(50-49-38)35-25-40(48-26-37(35)46)54-17-10-30(11-18-54)28-52-21-19-51(20-22-52)27-29-8-15-53(16-9-29)31-4-6-33-34(23-31)44(58)55(43(33)57)39-3-2-14-47-42(39)56/h4-7,23-26,29-30,39H,2-3,8-22,27-28H2,1H3,(H,47,56)(H,49,50).
What are the key properties of 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 803.98 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[[1-[5-fluoro-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 165137613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).