N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide

C22H24BrFN4O2 — CID 138734217

IUPACN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)C1CCCN1
InChIInChI=1S/C22H24BrFN4O2/c1-28(22(29)19-4-2-9-25-19)10-3-11-30-15-6-8-16(18(24)13-15)21-17-7-5-14(23)12-20(17)26-27-21/h5-8,12-13,19,25H,2-4,9-11H2,1H3,(H,26,27)
InChIKeyMKVBZMGEYKMKQG-UHFFFAOYSA-N
MW475.36 g/mol
LogP4.11
Rot. Bonds7

About N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide

N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 138734217) has the molecular formula C22H24BrFN4O2 and a molecular weight of 475.36 g/mol. Its IUPAC name is N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID138734217
Molecular FormulaC22H24BrFN4O2
Molecular Weight475.36 g/mol
Exact Mass474.11
IUPAC NameN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)C1CCCN1
InChIInChI=1S/C22H24BrFN4O2/c1-28(22(29)19-4-2-9-25-19)10-3-11-30-15-6-8-16(18(24)13-15)21-17-7-5-14(23)12-20(17)26-27-21/h5-8,12-13,19,25H,2-4,9-11H2,1H3,(H,26,27)
InChIKeyMKVBZMGEYKMKQG-UHFFFAOYSA-N
XLogP4.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide (CID 138734217) is N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide is CN(CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)C1CCCN1.
What is the InChIKey of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is MKVBZMGEYKMKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrFN4O2/c1-28(22(29)19-4-2-9-25-19)10-3-11-30-15-6-8-16(18(24)13-15)21-17-7-5-14(23)12-20(17)26-27-21/h5-8,12-13,19,25H,2-4,9-11H2,1H3,(H,26,27).
What are the key properties of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide?
N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 475.36 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138734217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).