4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H45FN10O6 — CID 162668975

IUPAC4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIInChI=1S/C44H45FN10O6/c1-50-39(56)16-13-34(43(50)59)54-42(58)30-8-3-10-32(41(30)44(54)60)46-18-25-61-24-17-40(57)52-22-20-51(21-23-52)37-12-4-9-31(48-37)35-27-47-36-14-15-38(49-55(35)36)53-19-5-11-33(53)28-6-2-7-29(45)26-28/h2-4,6-10,12,14-15,26-27,33-34,46H,5,11,13,16-25H2,1H3/t33-,34?/m1/s1
InChIKeyINNUOJBTOZECFW-BONSOQDYSA-N
MW828.91 g/mol
LogP4.18
Rot. Bonds12

About 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162668975) has the molecular formula C44H45FN10O6 and a molecular weight of 828.91 g/mol. Its IUPAC name is 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162668975
Molecular FormulaC44H45FN10O6
Molecular Weight828.91 g/mol
Exact Mass828.35
IUPAC Name4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O
InChIInChI=1S/C44H45FN10O6/c1-50-39(56)16-13-34(43(50)59)54-42(58)30-8-3-10-32(41(30)44(54)60)46-18-25-61-24-17-40(57)52-22-20-51(21-23-52)37-12-4-9-31(48-37)35-27-47-36-14-15-38(49-55(35)36)53-19-5-11-33(53)28-6-2-7-29(45)26-28/h2-4,6-10,12,14-15,26-27,33-34,46H,5,11,13,16-25H2,1H3/t33-,34?/m1/s1
InChIKeyINNUOJBTOZECFW-BONSOQDYSA-N
XLogP4.18
TPSA165.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162668975) is 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CCN(c5cccc(-c6cnc7ccc(N8CCC[C@@H]8c8cccc(F)c8)nn67)n5)CC4)c3C2=O)C1=O.
What is the InChIKey of 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is INNUOJBTOZECFW-BONSOQDYSA-N. The full InChI is InChI=1S/C44H45FN10O6/c1-50-39(56)16-13-34(43(50)59)54-42(58)30-8-3-10-32(41(30)44(54)60)46-18-25-61-24-17-40(57)52-22-20-51(21-23-52)37-12-4-9-31(48-37)35-27-47-36-14-15-38(49-55(35)36)53-19-5-11-33(53)28-6-2-7-29(45)26-28/h2-4,6-10,12,14-15,26-27,33-34,46H,5,11,13,16-25H2,1H3/t33-,34?/m1/s1.
What are the key properties of 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 828.91 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162668975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).