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

C25H24FN3O2 — CID 170020763

IUPAC3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@H](C)c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H24FN3O2/c1-4-31-23-14-18(11-12-22(23)17-7-5-9-20(26)13-17)25(30)29(3)16(2)21-10-6-8-19-15-27-28-24(19)21/h5-16H,4H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyJRPGBBPWWXUTPB-MRXNPFEDSA-N
MW417.48 g/mol
LogP5.60
Rot. Bonds6

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

3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide (PubChem CID 170020763) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
PubChem CID170020763
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
SMILESCCOc1cc(C(=O)N(C)[C@H](C)c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C25H24FN3O2/c1-4-31-23-14-18(11-12-22(23)17-7-5-9-20(26)13-17)25(30)29(3)16(2)21-10-6-8-19-15-27-28-24(19)21/h5-16H,4H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyJRPGBBPWWXUTPB-MRXNPFEDSA-N
XLogP5.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide (CID 170020763) is 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide is CCOc1cc(C(=O)N(C)[C@H](C)c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide?
The InChIKey is JRPGBBPWWXUTPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-4-31-23-14-18(11-12-22(23)17-7-5-9-20(26)13-17)25(30)29(3)16(2)21-10-6-8-19-15-27-28-24(19)21/h5-16H,4H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide?
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide has a molecular weight of 417.48 g/mol, XLogP of 5.60, 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-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 170020763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).