6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid

C24H29FN4O7 — CID 66614954

IUPAC6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid
SMILESCOc1nn(C(=O)O)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C24H29FN4O7/c1-24(2,3)36-23(33)28(13-20(30)14-5-8-17(25)18(26)11-14)9-10-35-15-6-7-16-19(12-15)29(22(31)32)27-21(16)34-4/h5-8,11-12,20,30H,9-10,13,26H2,1-4H3,(H,31,32)
InChIKeyCXNONHYJEMQCID-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.64
Rot. Bonds8

About 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid

6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid (PubChem CID 66614954) has the molecular formula C24H29FN4O7 and a molecular weight of 504.52 g/mol. Its IUPAC name is 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid
PubChem CID66614954
Molecular FormulaC24H29FN4O7
Molecular Weight504.52 g/mol
Exact Mass504.20
IUPAC Name6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid
SMILESCOc1nn(C(=O)O)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C24H29FN4O7/c1-24(2,3)36-23(33)28(13-20(30)14-5-8-17(25)18(26)11-14)9-10-35-15-6-7-16-19(12-15)29(22(31)32)27-21(16)34-4/h5-8,11-12,20,30H,9-10,13,26H2,1-4H3,(H,31,32)
InChIKeyCXNONHYJEMQCID-UHFFFAOYSA-N
XLogP3.64
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The IUPAC name of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid (CID 66614954) is 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid.
What is the SMILES notation for 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The canonical SMILES for 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid is COc1nn(C(=O)O)c2cc(OCCN(CC(O)c3ccc(F)c(N)c3)C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
The InChIKey is CXNONHYJEMQCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O7/c1-24(2,3)36-23(33)28(13-20(30)14-5-8-17(25)18(26)11-14)9-10-35-15-6-7-16-19(12-15)29(22(31)32)27-21(16)34-4/h5-8,11-12,20,30H,9-10,13,26H2,1-4H3,(H,31,32).
What are the key properties of 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid?
6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid has a molecular weight of 504.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(3-amino-4-fluorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methoxyindazole-1-carboxylic acid is sourced from PubChem (CID 66614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).