2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C27H32N8O4 — CID 164791985

IUPAC2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(N(C)C(=O)N4CC[C@@H](O)C4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C27H32N8O4/c1-32(27(38)33-11-9-20(36)16-33)18-5-7-19(8-6-18)34-15-17-12-21(23(39-2)13-22(17)31-34)26(37)30-25-14-28-24-4-3-10-29-35(24)25/h3-4,10,12-15,18-20,36H,5-9,11,16H2,1-2H3,(H,30,37)/t18?,19?,20-/m1/s1
InChIKeyMORVKJKAMSLZFH-SOAGJPPSSA-N
MW532.61 g/mol
LogP2.94
Rot. Bonds5

About 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 164791985) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
PubChem CID164791985
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Name2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(C3CCC(N(C)C(=O)N4CC[C@@H](O)C4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C27H32N8O4/c1-32(27(38)33-11-9-20(36)16-33)18-5-7-19(8-6-18)34-15-17-12-21(23(39-2)13-22(17)31-34)26(37)30-25-14-28-24-4-3-10-29-35(24)25/h3-4,10,12-15,18-20,36H,5-9,11,16H2,1-2H3,(H,30,37)/t18?,19?,20-/m1/s1
InChIKeyMORVKJKAMSLZFH-SOAGJPPSSA-N
XLogP2.94
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide with MolForge

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Related Compounds

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CID 168287670
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CID 118538902
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CID 56676047
CID 56676047
CID 155532656
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CID 126642960
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CID 126643187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 164791985) is 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.
What is the SMILES notation for 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The canonical SMILES for 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(C3CCC(N(C)C(=O)N4CC[C@@H](O)C4)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.
What is the InChIKey of 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The InChIKey is MORVKJKAMSLZFH-SOAGJPPSSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-32(27(38)33-11-9-20(36)16-33)18-5-7-19(8-6-18)34-15-17-12-21(23(39-2)13-22(17)31-34)26(37)30-25-14-28-24-4-3-10-29-35(24)25/h3-4,10,12-15,18-20,36H,5-9,11,16H2,1-2H3,(H,30,37)/t18?,19?,20-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-hydroxypyrrolidine-1-carbonyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 164791985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).