6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

C41H45BrFN9O — CID 175906452

IUPAC6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C41H45BrFN9O/c1-48(25-29-20-28-26-51(32-8-4-16-44-23-32)41(53)33(28)22-34(29)42)31-14-18-49(19-15-31)39-11-3-9-35(46-39)37-24-45-38-12-13-40(47-52(37)38)50-17-5-10-36(50)27-6-2-7-30(43)21-27/h2-3,6-7,9,11-13,20-22,24,31-32,36,44H,4-5,8,10,14-19,23,25-26H2,1H3/t32?,36-/m1/s1
InChIKeyWTXGDMKOHWARAM-HDVWAADTSA-N
MW778.78 g/mol
LogP6.84
Rot. Bonds8

About 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one

6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175906452) has the molecular formula C41H45BrFN9O and a molecular weight of 778.78 g/mol. Its IUPAC name is 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175906452
Molecular FormulaC41H45BrFN9O
Molecular Weight778.78 g/mol
Exact Mass777.29
IUPAC Name6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESCN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C41H45BrFN9O/c1-48(25-29-20-28-26-51(32-8-4-16-44-23-32)41(53)33(28)22-34(29)42)31-14-18-49(19-15-31)39-11-3-9-35(46-39)37-24-45-38-12-13-40(47-52(37)38)50-17-5-10-36(50)27-6-2-7-30(43)21-27/h2-3,6-7,9,11-13,20-22,24,31-32,36,44H,4-5,8,10,14-19,23,25-26H2,1H3/t32?,36-/m1/s1
InChIKeyWTXGDMKOHWARAM-HDVWAADTSA-N
XLogP6.84
TPSA85.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.78
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175906452) is 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is CN(Cc1cc2c(cc1Br)C(=O)N(C1CCCNC1)C2)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is WTXGDMKOHWARAM-HDVWAADTSA-N. The full InChI is InChI=1S/C41H45BrFN9O/c1-48(25-29-20-28-26-51(32-8-4-16-44-23-32)41(53)33(28)22-34(29)42)31-14-18-49(19-15-31)39-11-3-9-35(46-39)37-24-45-38-12-13-40(47-52(37)38)50-17-5-10-36(50)27-6-2-7-30(43)21-27/h2-3,6-7,9,11-13,20-22,24,31-32,36,44H,4-5,8,10,14-19,23,25-26H2,1H3/t32?,36-/m1/s1.
What are the key properties of 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one?
6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 778.78 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[[[1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidin-4-yl]-methylamino]methyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175906452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).