6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid

C19H18FN3O4 — CID 155128983

IUPAC6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)O)c2cc1F
InChIInChI=1S/C19H18FN3O4/c1-19(2,3)27-17(24)21-14-9-12-15(10-13(14)20)23(18(25)26)22-16(12)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,21,24)(H,25,26)
InChIKeyYPUKJLSEGRDTBI-UHFFFAOYSA-N
MW371.37 g/mol
LogP4.72
Rot. Bonds2

About 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid

6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid (PubChem CID 155128983) has the molecular formula C19H18FN3O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid
PubChem CID155128983
Molecular FormulaC19H18FN3O4
Molecular Weight371.37 g/mol
Exact Mass371.13
IUPAC Name6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)O)c2cc1F
InChIInChI=1S/C19H18FN3O4/c1-19(2,3)27-17(24)21-14-9-12-15(10-13(14)20)23(18(25)26)22-16(12)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,21,24)(H,25,26)
InChIKeyYPUKJLSEGRDTBI-UHFFFAOYSA-N
XLogP4.72
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid?
The IUPAC name of 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid (CID 155128983) is 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid?
The canonical SMILES for 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid is CC(C)(C)OC(=O)Nc1cc2c(-c3ccccc3)nn(C(=O)O)c2cc1F.
What is the InChIKey of 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid?
The InChIKey is YPUKJLSEGRDTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4/c1-19(2,3)27-17(24)21-14-9-12-15(10-13(14)20)23(18(25)26)22-16(12)11-7-5-4-6-8-11/h4-10H,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid?
6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylindazole-1-carboxylic acid is sourced from PubChem (CID 155128983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).