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

C27H28FN5O2 — CID 71602770

IUPAC3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1
InChIInChI=1S/C27H28FN5O2/c28-24-7-1-2-8-25(24)31-22-9-10-26-21(17-22)19-30-33(26)23-6-3-5-20(18-23)27(34)29-11-4-12-32-13-15-35-16-14-32/h1-3,5-10,17-19,31H,4,11-16H2,(H,29,34)
InChIKeyBWKUHMBVECQFLL-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.36
Rot. Bonds8

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

3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 71602770) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID71602770
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1
InChIInChI=1S/C27H28FN5O2/c28-24-7-1-2-8-25(24)31-22-9-10-26-21(17-22)19-30-33(26)23-6-3-5-20(18-23)27(34)29-11-4-12-32-13-15-35-16-14-32/h1-3,5-10,17-19,31H,4,11-16H2,(H,29,34)
InChIKeyBWKUHMBVECQFLL-UHFFFAOYSA-N
XLogP4.36
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 71602770) is 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4F)ccc32)c1.
What is the InChIKey of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is BWKUHMBVECQFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c28-24-7-1-2-8-25(24)31-22-9-10-26-21(17-22)19-30-33(26)23-6-3-5-20(18-23)27(34)29-11-4-12-32-13-15-35-16-14-32/h1-3,5-10,17-19,31H,4,11-16H2,(H,29,34).
What are the key properties of 3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[5-(2-fluoroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 4.36, 8 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-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 71602770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).