2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide

C22H18BrFN4O3 — CID 87257801

IUPAC2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide
SMILESCON(C)C(=O)c1cccnc1COc1cc2c(cnn2-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H18BrFN4O3/c1-27(30-2)22(29)17-4-3-9-25-19(17)13-31-21-11-20-14(10-18(21)23)12-26-28(20)16-7-5-15(24)6-8-16/h3-12H,13H2,1-2H3
InChIKeyHLJCMVHGQROHAO-UHFFFAOYSA-N
MW485.31 g/mol
LogP4.53
Rot. Bonds6

About 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide

2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide (PubChem CID 87257801) has the molecular formula C22H18BrFN4O3 and a molecular weight of 485.31 g/mol. Its IUPAC name is 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide
PubChem CID87257801
Molecular FormulaC22H18BrFN4O3
Molecular Weight485.31 g/mol
Exact Mass484.05
IUPAC Name2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide
SMILESCON(C)C(=O)c1cccnc1COc1cc2c(cnn2-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C22H18BrFN4O3/c1-27(30-2)22(29)17-4-3-9-25-19(17)13-31-21-11-20-14(10-18(21)23)12-26-28(20)16-7-5-15(24)6-8-16/h3-12H,13H2,1-2H3
InChIKeyHLJCMVHGQROHAO-UHFFFAOYSA-N
XLogP4.53
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide (CID 87257801) is 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide is CON(C)C(=O)c1cccnc1COc1cc2c(cnn2-c2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide?
The InChIKey is HLJCMVHGQROHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN4O3/c1-27(30-2)22(29)17-4-3-9-25-19(17)13-31-21-11-20-14(10-18(21)23)12-26-28(20)16-7-5-15(24)6-8-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide?
2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide has a molecular weight of 485.31 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-1-(4-fluorophenyl)indazol-6-yl]oxymethyl]-N-methoxy-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 87257801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).