4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid

C33H40N8O5S — CID 155191170

IUPAC4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc(S(=O)O)cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC1CCC1
InChIInChI=1S/C33H40N8O5S/c1-33(2,3)46-32(42)39(16-22-7-6-8-22)18-23-10-11-30-35-24(19-38(30)17-23)20-40-21-28(36-37-40)26-13-25(47(43)44)14-29-27(26)15-34-41(29)31-9-4-5-12-45-31/h10-11,13-15,17,19,21-22,31H,4-9,12,16,18,20H2,1-3H3,(H,43,44)
InChIKeyJHUAOKPMLFPCEK-UHFFFAOYSA-N
MW660.80 g/mol
LogP5.81
Rot. Bonds9

About 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid

4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid (PubChem CID 155191170) has the molecular formula C33H40N8O5S and a molecular weight of 660.80 g/mol. Its IUPAC name is 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid.

Molecular Properties

Compound Name4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
PubChem CID155191170
Molecular FormulaC33H40N8O5S
Molecular Weight660.80 g/mol
Exact Mass660.28
IUPAC Name4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc(S(=O)O)cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC1CCC1
InChIInChI=1S/C33H40N8O5S/c1-33(2,3)46-32(42)39(16-22-7-6-8-22)18-23-10-11-30-35-24(19-38(30)17-23)20-40-21-28(36-37-40)26-13-25(47(43)44)14-29-27(26)15-34-41(29)31-9-4-5-12-45-31/h10-11,13-15,17,19,21-22,31H,4-9,12,16,18,20H2,1-3H3,(H,43,44)
InChIKeyJHUAOKPMLFPCEK-UHFFFAOYSA-N
XLogP5.81
TPSA141.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid?
The IUPAC name of 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid (CID 155191170) is 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid.
What is the SMILES notation for 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid?
The canonical SMILES for 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid is CC(C)(C)OC(=O)N(Cc1ccc2nc(Cn3cc(-c4cc(S(=O)O)cc5c4cnn5C4CCCCO4)nn3)cn2c1)CC1CCC1.
What is the InChIKey of 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid?
The InChIKey is JHUAOKPMLFPCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O5S/c1-33(2,3)46-32(42)39(16-22-7-6-8-22)18-23-10-11-30-35-24(19-38(30)17-23)20-40-21-28(36-37-40)26-13-25(47(43)44)14-29-27(26)15-34-41(29)31-9-4-5-12-45-31/h10-11,13-15,17,19,21-22,31H,4-9,12,16,18,20H2,1-3H3,(H,43,44).
What are the key properties of 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid?
4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid has a molecular weight of 660.80 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[6-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazo[1,2-a]pyridin-2-yl]methyl]triazol-4-yl]-1-(oxan-2-yl)indazole-6-sulfinic acid is sourced from PubChem (CID 155191170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).