N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide

C23H21FN4O2 — CID 146208999

IUPACN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C23H21FN4O2/c1-30-18-7-3-5-16(11-18)21(13-25)26-23(29)17-6-2-4-14(10-17)15-8-9-20-19(12-15)22(24)28-27-20/h2-12,21H,13,25H2,1H3,(H,26,29)(H,27,28)
InChIKeySBMZASWPEBFVCG-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.81
Rot. Bonds6

About N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide

N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide (PubChem CID 146208999) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
PubChem CID146208999
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC NameN-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
SMILESCOc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1
InChIInChI=1S/C23H21FN4O2/c1-30-18-7-3-5-16(11-18)21(13-25)26-23(29)17-6-2-4-14(10-17)15-8-9-20-19(12-15)22(24)28-27-20/h2-12,21H,13,25H2,1H3,(H,26,29)(H,27,28)
InChIKeySBMZASWPEBFVCG-UHFFFAOYSA-N
XLogP3.81
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide (CID 146208999) is N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide is COc1cccc(C(CN)NC(=O)c2cccc(-c3ccc4n[nH]c(F)c4c3)c2)c1.
What is the InChIKey of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The InChIKey is SBMZASWPEBFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-30-18-7-3-5-16(11-18)21(13-25)26-23(29)17-6-2-4-14(10-17)15-8-9-20-19(12-15)22(24)28-27-20/h2-12,21H,13,25H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide has a molecular weight of 404.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methoxyphenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide is sourced from PubChem (CID 146208999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).