3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide

C31H28FN5O2 — CID 71602722

IUPAC3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)ccc1N1CCOCC1
InChIInChI=1S/C31H28FN5O2/c1-21-17-24(9-11-29(21)36-13-15-39-16-14-36)35-31(38)22-5-4-6-26(19-22)37-30-12-10-25(18-23(30)20-33-37)34-28-8-3-2-7-27(28)32/h2-12,17-20,34H,13-16H2,1H3,(H,35,38)
InChIKeyGLGOXVCJXNJPFO-UHFFFAOYSA-N
MW521.60 g/mol
LogP6.31
Rot. Bonds6

About 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide

3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide (PubChem CID 71602722) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide
PubChem CID71602722
Molecular FormulaC31H28FN5O2
Molecular Weight521.60 g/mol
Exact Mass521.22
IUPAC Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)ccc1N1CCOCC1
InChIInChI=1S/C31H28FN5O2/c1-21-17-24(9-11-29(21)36-13-15-39-16-14-36)35-31(38)22-5-4-6-26(19-22)37-30-12-10-25(18-23(30)20-33-37)34-28-8-3-2-7-27(28)32/h2-12,17-20,34H,13-16H2,1H3,(H,35,38)
InChIKeyGLGOXVCJXNJPFO-UHFFFAOYSA-N
XLogP6.31
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide (CID 71602722) is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide is Cc1cc(NC(=O)c2cccc(-n3ncc4cc(Nc5ccccc5F)ccc43)c2)ccc1N1CCOCC1.
What is the InChIKey of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide?
The InChIKey is GLGOXVCJXNJPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-21-17-24(9-11-29(21)36-13-15-39-16-14-36)35-31(38)22-5-4-6-26(19-22)37-30-12-10-25(18-23(30)20-33-37)34-28-8-3-2-7-27(28)32/h2-12,17-20,34H,13-16H2,1H3,(H,35,38).
What are the key properties of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide?
3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide has a molecular weight of 521.60 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-methyl-4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 71602722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).