N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

About N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176890527) has the molecular formula C28H20ClF5N4O4 and a molecular weight of 606.94 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID	176890527
Molecular Formula	C28H20ClF5N4O4
Molecular Weight	606.94 g/mol
Exact Mass	606.11
IUPAC Name	N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILES	CCO/C=C/c1c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2nn1C)C(=O)NC3(O)c1cc(F)ccc1Cl
InChI	InChI=1S/C28H20ClF5N4O4/c1-3-42-7-6-21-17-12-20(35-25(39)13-8-14(28(32,33)34)10-16(31)9-13)23-22(24(17)37-38(21)2)26(40)36-27(23,41)18-11-15(30)4-5-19(18)29/h4-12,41H,3H2,1-2H3,(H,35,39)(H,36,40)/b7-6+
InChIKey	QFFMJXKQAPLNPD-VOTSOKGWSA-N
XLogP	5.72
TPSA	105.48 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.94
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176890527) is N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CCO/C=C/c1c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2nn1C)C(=O)NC3(O)c1cc(F)ccc1Cl.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is QFFMJXKQAPLNPD-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H20ClF5N4O4/c1-3-42-7-6-21-17-12-20(35-25(39)13-8-14(28(32,33)34)10-16(31)9-13)23-22(24(17)37-38(21)2)26(40)36-27(23,41)18-11-15(30)4-5-19(18)29/h4-12,41H,3H2,1-2H3,(H,35,39)(H,36,40)/b7-6+.

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 606.94 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176890527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).