N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H14BrClF5N5O3 — CID 170435278

IUPACN-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)Cn1nc(N)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(Br)c21
InChIInChI=1S/C23H14BrClF5N5O3/c24-13-7-15(33-22(37)9-3-10(23(28,29)30)5-12(27)4-9)20(38-16-6-11(26)1-2-14(16)25)18-19(13)35(8-17(31)36)34-21(18)32/h1-7H,8H2,(H2,31,36)(H2,32,34)(H,33,37)
InChIKeyKPCMAJHSXJORIT-UHFFFAOYSA-N
MW618.74 g/mol
LogP5.86
Rot. Bonds6

About N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170435278) has the molecular formula C23H14BrClF5N5O3 and a molecular weight of 618.74 g/mol. Its IUPAC name is N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170435278
Molecular FormulaC23H14BrClF5N5O3
Molecular Weight618.74 g/mol
Exact Mass616.99
IUPAC NameN-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)Cn1nc(N)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(Br)c21
InChIInChI=1S/C23H14BrClF5N5O3/c24-13-7-15(33-22(37)9-3-10(23(28,29)30)5-12(27)4-9)20(38-16-6-11(26)1-2-14(16)25)18-19(13)35(8-17(31)36)34-21(18)32/h1-7H,8H2,(H2,31,36)(H2,32,34)(H,33,37)
InChIKeyKPCMAJHSXJORIT-UHFFFAOYSA-N
XLogP5.86
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-bromo-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid
CID 170435329
N-[3-amino-4-(2-chloro-5-fluorophenoxy)-7-(3-hydroxy-3-methylbut-1-ynyl)-1-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435295
methyl 2-[3-amino-4-(2-chloro-5-fluorophenoxy)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-iodophosphanylindazol-7-yl]benzoate
CID 170615610
N-[3-amino-4-(2-chloro-5-fluorophenoxy)-1-methyl-7-[2-(1-methylimidazol-4-yl)ethynyl]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435188
N-[7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methyl-3-(methylamino)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435202
N-[1-[2-(azetidin-1-yl)ethyl]-7-chloro-4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435406
2-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]indazol-1-yl]acetic acid
CID 170435399
3-amino-4-(2-chloro-5-fluorophenoxy)-N-ethyl-5-[3-fluoro-5-(trifluoromethyl)anilino]-1-methylindazole-7-carboxamide
CID 170435461
N-[4-(2-chloro-5-fluorophenoxy)-3-(1,3-dioxoisoindol-2-yl)-7-ethenyl-1-prop-2-enylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435293
N-(5-amino-2-fluorophenyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 137353811
N-(5-benzamido-6-chloro-3-pyridinyl)-3-fluoro-5-(trifluoromethyl)benzamide
CID 174537026
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170435278) is N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is NC(=O)Cn1nc(N)c2c(Oc3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc(Br)c21.
What is the InChIKey of N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KPCMAJHSXJORIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrClF5N5O3/c24-13-7-15(33-22(37)9-3-10(23(28,29)30)5-12(27)4-9)20(38-16-6-11(26)1-2-14(16)25)18-19(13)35(8-17(31)36)34-21(18)32/h1-7H,8H2,(H2,31,36)(H2,32,34)(H,33,37).
What are the key properties of N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 618.74 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(2-amino-2-oxoethyl)-7-bromo-4-(2-chloro-5-fluorophenoxy)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170435278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).