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

C22H17F3N4O — CID 146208902

IUPACN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
SMILESNCC(NC(=O)c1cccc(-c2ccc3n[nH]c(F)c3c2)c1)c1cccc(F)c1F
InChIInChI=1S/C22H17F3N4O/c23-17-6-2-5-15(20(17)24)19(11-26)27-22(30)14-4-1-3-12(9-14)13-7-8-18-16(10-13)21(25)29-28-18/h1-10,19H,11,26H2,(H,27,30)(H,28,29)
InChIKeyJXHDRIIOXCMMNS-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.08
Rot. Bonds5

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

N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide (PubChem CID 146208902) has the molecular formula C22H17F3N4O and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
PubChem CID146208902
Molecular FormulaC22H17F3N4O
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC NameN-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide
SMILESNCC(NC(=O)c1cccc(-c2ccc3n[nH]c(F)c3c2)c1)c1cccc(F)c1F
InChIInChI=1S/C22H17F3N4O/c23-17-6-2-5-15(20(17)24)19(11-26)27-22(30)14-4-1-3-12(9-14)13-7-8-18-16(10-13)21(25)29-28-18/h1-10,19H,11,26H2,(H,27,30)(H,28,29)
InChIKeyJXHDRIIOXCMMNS-UHFFFAOYSA-N
XLogP4.08
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The IUPAC name of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide (CID 146208902) is N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide is NCC(NC(=O)c1cccc(-c2ccc3n[nH]c(F)c3c2)c1)c1cccc(F)c1F.
What is the InChIKey of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
The InChIKey is JXHDRIIOXCMMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O/c23-17-6-2-5-15(20(17)24)19(11-26)27-22(30)14-4-1-3-12(9-14)13-7-8-18-16(10-13)21(25)29-28-18/h1-10,19H,11,26H2,(H,27,30)(H,28,29).
What are the key properties of N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide?
N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide has a molecular weight of 410.40 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-2H-indazol-5-yl)benzamide is sourced from PubChem (CID 146208902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).