3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide

C26H23FN4O2 — CID 170521505

IUPAC3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(C(C)N(C)C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)c2[nH]ncc12
InChIInChI=1S/C26H23FN4O2/c1-5-33-24-14-18(9-10-21(24)17-7-6-8-19(27)13-17)26(32)31(4)16(2)20-11-12-23(28-3)22-15-29-30-25(20)22/h6-16H,5H2,1-2,4H3,(H,29,30)
InChIKeyOGOBPSVYYYXLQJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP6.15
Rot. Bonds6

About 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide

3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide (PubChem CID 170521505) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
PubChem CID170521505
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(C(C)N(C)C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)c2[nH]ncc12
InChIInChI=1S/C26H23FN4O2/c1-5-33-24-14-18(9-10-21(24)17-7-6-8-19(27)13-17)26(32)31(4)16(2)20-11-12-23(28-3)22-15-29-30-25(20)22/h6-16H,5H2,1-2,4H3,(H,29,30)
InChIKeyOGOBPSVYYYXLQJ-UHFFFAOYSA-N
XLogP6.15
TPSA62.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
3-ethoxy-N-[(1R)-1-[4-(fluoromethyl)-1H-indazol-7-yl]-2-methylpropyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106815
3-ethoxy-4-(3-fluorophenyl)-N-[2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]-N-methylbenzamide
CID 177350202
3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
CID 177350312
N-butan-2-yl-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106905
(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide
CID 177350230
3-ethoxy-4-(3-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-[(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)methyl]benzamide
CID 177286957
3-cyclopropyloxy-N-[(1S)-1-(4-ethyl-1H-pyrazolo[4,5-c]pyridin-7-yl)-2-hydroxyethyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 177286934
3-ethoxy-N-methyl-4-phenyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 174193012
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(R)-(1-methylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177287073

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide (CID 170521505) is 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide is [C-]#[N+]c1ccc(C(C)N(C)C(=O)c2ccc(-c3cccc(F)c3)c(OCC)c2)c2[nH]ncc12.
What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The InChIKey is OGOBPSVYYYXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-5-33-24-14-18(9-10-21(24)17-7-6-8-19(27)13-17)26(32)31(4)16(2)20-11-12-23(28-3)22-15-29-30-25(20)22/h6-16H,5H2,1-2,4H3,(H,29,30).
What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide?
3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide has a molecular weight of 442.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 170521505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).