[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate

C27H31N7O5 — CID 175741824

IUPAC[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
SMILESCOc1cc2nn(C3CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C27H31N7O5/c1-16(39-17(2)35)27(37)32(3)19-7-9-20(10-8-19)33-15-18-12-21(23(38-4)13-22(18)31-33)26(36)30-25-14-28-24-6-5-11-29-34(24)25/h5-6,11-16,19-20H,7-10H2,1-4H3,(H,30,36)/t16-,19?,20?/m0/s1
InChIKeyYBQSPMYUHMKVQX-DZIBYMRMSA-N
MW533.59 g/mol
LogP3.23
Rot. Bonds7

About [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate

[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate (PubChem CID 175741824) has the molecular formula C27H31N7O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
PubChem CID175741824
Molecular FormulaC27H31N7O5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
SMILESCOc1cc2nn(C3CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12
InChIInChI=1S/C27H31N7O5/c1-16(39-17(2)35)27(37)32(3)19-7-9-20(10-8-19)33-15-18-12-21(23(38-4)13-22(18)31-33)26(36)30-25-14-28-24-6-5-11-29-34(24)25/h5-6,11-16,19-20H,7-10H2,1-4H3,(H,30,36)/t16-,19?,20?/m0/s1
InChIKeyYBQSPMYUHMKVQX-DZIBYMRMSA-N
XLogP3.23
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

2-[4-[[(2S)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396505
2-(4-hydroxycyclohexyl)-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396353
2-[4-(dimethylcarbamoyl)cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396569
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[4-(triazol-1-yl)cyclohexyl]indazole-5-carboxamide
CID 164791993
2-[(1S,3S,4S)-4-hydroxy-3-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396597
[(2S)-1-[[4-[(Z)-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-ium-2-ylidene]methyl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate
CID 163396538
2-(3-hydroxycyclohexyl)-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 167108752
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[(1R,2R)-2-methyl-4-oxocyclohexyl]indazole-5-carboxamide
CID 163396291
2-[(1S,2S,4R)-4-hydroxy-2-methylcyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 163396460
N-imidazo[1,2-b]pyridazin-3-yl-6-methoxy-2-[(1R,2R)-2-methyl-4-(methylamino)cyclohexyl]indazole-5-carboxamide
CID 163396451
2-[4-[[(2R)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-6-methoxy-N-(1-methyl-2-oxo-3-pyridinyl)indazole-5-carboxamide
CID 170227651
[(2R)-1-[[4-[6-methoxy-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbamoyl)indazol-2-yl]cyclohexyl]methylamino]-1-oxopropan-2-yl] acetate
CID 163396260

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate (CID 175741824) is [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate is COc1cc2nn(C3CCC(N(C)C(=O)[C@H](C)OC(C)=O)CC3)cc2cc1C(=O)Nc1cnc2cccnn12.
What is the InChIKey of [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is YBQSPMYUHMKVQX-DZIBYMRMSA-N. The full InChI is InChI=1S/C27H31N7O5/c1-16(39-17(2)35)27(37)32(3)19-7-9-20(10-8-19)33-15-18-12-21(23(38-4)13-22(18)31-33)26(36)30-25-14-28-24-6-5-11-29-34(24)25/h5-6,11-16,19-20H,7-10H2,1-4H3,(H,30,36)/t16-,19?,20?/m0/s1.
What are the key properties of [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate?
[(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 533.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[5-(imidazo[1,2-b]pyridazin-3-ylcarbamoyl)-6-methoxyindazol-2-yl]cyclohexyl]-methylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 175741824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).