3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide

C22H24FN3O3 — CID 59797018

IUPAC3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)C(C)C)ccc2[nH]nc(/C=C/c3ccccc3F)c12
InChIInChI=1S/C22H24FN3O3/c1-13(2)19(12-27)24-22(28)15-9-11-18-20(21(15)29-3)17(25-26-18)10-8-14-6-4-5-7-16(14)23/h4-11,13,19,27H,12H2,1-3H3,(H,24,28)(H,25,26)/b10-8+/t19-/m1/s1
InChIKeyODCKWYQEWVRIGC-LHUXKHBRSA-N
MW397.45 g/mol
LogP3.63
Rot. Bonds7

About 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide

3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide (PubChem CID 59797018) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
PubChem CID59797018
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)N[C@H](CO)C(C)C)ccc2[nH]nc(/C=C/c3ccccc3F)c12
InChIInChI=1S/C22H24FN3O3/c1-13(2)19(12-27)24-22(28)15-9-11-18-20(21(15)29-3)17(25-26-18)10-8-14-6-4-5-7-16(14)23/h4-11,13,19,27H,12H2,1-3H3,(H,24,28)(H,25,26)/b10-8+/t19-/m1/s1
InChIKeyODCKWYQEWVRIGC-LHUXKHBRSA-N
XLogP3.63
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide?
The IUPAC name of 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide (CID 59797018) is 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide is COc1c(C(=O)N[C@H](CO)C(C)C)ccc2[nH]nc(/C=C/c3ccccc3F)c12.
What is the InChIKey of 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide?
The InChIKey is ODCKWYQEWVRIGC-LHUXKHBRSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13(2)19(12-27)24-22(28)15-9-11-18-20(21(15)29-3)17(25-26-18)10-8-14-6-4-5-7-16(14)23/h4-11,13,19,27H,12H2,1-3H3,(H,24,28)(H,25,26)/b10-8+/t19-/m1/s1.
What are the key properties of 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide?
3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-fluorophenyl)ethenyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-1H-indazole-5-carboxamide is sourced from PubChem (CID 59797018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).