3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C40H41FN10O4 — CID 146411019

IUPAC3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C40H41FN10O4/c1-46-38-30(50(40(46)54)31-13-16-37(52)44-39(31)53)9-4-11-33(38)55-23-22-47-18-20-48(21-19-47)35-12-3-8-28(43-35)32-25-42-34-14-15-36(45-51(32)34)49-17-5-10-29(49)26-6-2-7-27(41)24-26/h2-4,6-9,11-12,14-15,24-25,29,31H,5,10,13,16-23H2,1H3,(H,44,52,53)/t29-,31?/m1/s1
InChIKeyZKFFCRMEIKLEHO-FDOABKJOSA-N
MW744.83 g/mol
LogP4.10
Rot. Bonds9

About 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 146411019) has the molecular formula C40H41FN10O4 and a molecular weight of 744.83 g/mol. Its IUPAC name is 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID146411019
Molecular FormulaC40H41FN10O4
Molecular Weight744.83 g/mol
Exact Mass744.33
IUPAC Name3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21
InChIInChI=1S/C40H41FN10O4/c1-46-38-30(50(40(46)54)31-13-16-37(52)44-39(31)53)9-4-11-33(38)55-23-22-47-18-20-48(21-19-47)35-12-3-8-28(43-35)32-25-42-34-14-15-36(45-51(32)34)49-17-5-10-29(49)26-6-2-7-27(41)24-26/h2-4,6-9,11-12,14-15,24-25,29,31H,5,10,13,16-23H2,1H3,(H,44,52,53)/t29-,31?/m1/s1
InChIKeyZKFFCRMEIKLEHO-FDOABKJOSA-N
XLogP4.10
TPSA135.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 146411019) is 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(OCCN3CCN(c4cccc(-c5cnc6ccc(N7CCC[C@@H]7c7cccc(F)c7)nn56)n4)CC3)c21.
What is the InChIKey of 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is ZKFFCRMEIKLEHO-FDOABKJOSA-N. The full InChI is InChI=1S/C40H41FN10O4/c1-46-38-30(50(40(46)54)31-13-16-37(52)44-39(31)53)9-4-11-33(38)55-23-22-47-18-20-48(21-19-47)35-12-3-8-28(43-35)32-25-42-34-14-15-36(45-51(32)34)49-17-5-10-29(49)26-6-2-7-27(41)24-26/h2-4,6-9,11-12,14-15,24-25,29,31H,5,10,13,16-23H2,1H3,(H,44,52,53)/t29-,31?/m1/s1.
What are the key properties of 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 744.83 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).