5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide

C26H25FN4O3 — CID 165385075

IUPAC5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H25FN4O3/c1-4-34-24-13-17(8-10-19(24)16-9-11-22(27)20(12-16)25(32)28-2)26(33)31(3)15-18-6-5-7-23-21(18)14-29-30-23/h5-14H,4,15H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyBDTXJXJULLKQFE-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.40
Rot. Bonds7

About 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide

5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide (PubChem CID 165385075) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
PubChem CID165385075
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)NC)c1
InChIInChI=1S/C26H25FN4O3/c1-4-34-24-13-17(8-10-19(24)16-9-11-22(27)20(12-16)25(32)28-2)26(33)31(3)15-18-6-5-7-23-21(18)14-29-30-23/h5-14H,4,15H2,1-3H3,(H,28,32)(H,29,30)
InChIKeyBDTXJXJULLKQFE-UHFFFAOYSA-N
XLogP4.40
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide (CID 165385075) is 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide is CCOc1cc(C(=O)N(C)Cc2cccc3[nH]ncc23)ccc1-c1ccc(F)c(C(=O)NC)c1.
What is the InChIKey of 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
The InChIKey is BDTXJXJULLKQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-4-34-24-13-17(8-10-19(24)16-9-11-22(27)20(12-16)25(32)28-2)26(33)31(3)15-18-6-5-7-23-21(18)14-29-30-23/h5-14H,4,15H2,1-3H3,(H,28,32)(H,29,30).
What are the key properties of 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide?
5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide has a molecular weight of 460.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-4-[1H-indazol-4-ylmethyl(methyl)carbamoyl]phenyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 165385075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).