4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide

C40H39FN10O5 — CID 146410655

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide
SMILESO=C(CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNc1cccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)n1
InChIInChI=1S/C40H39FN10O5/c41-25-7-1-6-24(22-25)29-11-5-21-49(29)34-16-15-33-45-23-31(51(33)48-34)27-9-3-12-32(46-27)43-19-20-44-35(52)13-4-18-42-28-10-2-8-26-37(28)40(56)50(39(26)55)30-14-17-36(53)47-38(30)54/h1-3,6-10,12,15-16,22-23,29-30,42H,4-5,11,13-14,17-21H2,(H,43,46)(H,44,52)(H,47,53,54)/t29-,30?/m1/s1
InChIKeyDKVXPNWAWDMKEH-IDCGIGBZSA-N
MW758.81 g/mol
LogP4.09
Rot. Bonds13

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide

4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide (PubChem CID 146410655) has the molecular formula C40H39FN10O5 and a molecular weight of 758.81 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide
PubChem CID146410655
Molecular FormulaC40H39FN10O5
Molecular Weight758.81 g/mol
Exact Mass758.31
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide
SMILESO=C(CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNc1cccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)n1
InChIInChI=1S/C40H39FN10O5/c41-25-7-1-6-24(22-25)29-11-5-21-49(29)34-16-15-33-45-23-31(51(33)48-34)27-9-3-12-32(46-27)43-19-20-44-35(52)13-4-18-42-28-10-2-8-26-37(28)40(56)50(39(26)55)30-14-17-36(53)47-38(30)54/h1-3,6-10,12,15-16,22-23,29-30,42H,4-5,11,13-14,17-21H2,(H,43,46)(H,44,52)(H,47,53,54)/t29-,30?/m1/s1
InChIKeyDKVXPNWAWDMKEH-IDCGIGBZSA-N
XLogP4.09
TPSA183.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.81
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide (CID 146410655) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide is O=C(CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCNc1cccc(-c2cnc3ccc(N4CCC[C@@H]4c4cccc(F)c4)nn23)n1.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide?
The InChIKey is DKVXPNWAWDMKEH-IDCGIGBZSA-N. The full InChI is InChI=1S/C40H39FN10O5/c41-25-7-1-6-24(22-25)29-11-5-21-49(29)34-16-15-33-45-23-31(51(33)48-34)27-9-3-12-32(46-27)43-19-20-44-35(52)13-4-18-42-28-10-2-8-26-37(28)40(56)50(39(26)55)30-14-17-36(53)47-38(30)54/h1-3,6-10,12,15-16,22-23,29-30,42H,4-5,11,13-14,17-21H2,(H,43,46)(H,44,52)(H,47,53,54)/t29-,30?/m1/s1.
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide?
4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide has a molecular weight of 758.81 g/mol, XLogP of 4.09, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[2-[[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethyl]butanamide is sourced from PubChem (CID 146410655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).