1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

C21H21BrFN5O3 — CID 130299849

IUPAC1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)Nc1cccc(Br)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H21BrFN5O3/c1-12(2)27(10-17(29)25-15-8-5-7-14(22)19(15)23)18(30)11-28-16-9-4-3-6-13(16)20(26-28)21(24)31/h3-9,12H,10-11H2,1-2H3,(H2,24,31)(H,25,29)
InChIKeyHIPACUVNHIGSNY-UHFFFAOYSA-N
MW490.33 g/mol
LogP2.91
Rot. Bonds7

About 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299849) has the molecular formula C21H21BrFN5O3 and a molecular weight of 490.33 g/mol. Its IUPAC name is 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299849
Molecular FormulaC21H21BrFN5O3
Molecular Weight490.33 g/mol
Exact Mass489.08
IUPAC Name1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESCC(C)N(CC(=O)Nc1cccc(Br)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIInChI=1S/C21H21BrFN5O3/c1-12(2)27(10-17(29)25-15-8-5-7-14(22)19(15)23)18(30)11-28-16-9-4-3-6-13(16)20(26-28)21(24)31/h3-9,12H,10-11H2,1-2H3,(H2,24,31)(H,25,29)
InChIKeyHIPACUVNHIGSNY-UHFFFAOYSA-N
XLogP2.91
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299849) is 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is CC(C)N(CC(=O)Nc1cccc(Br)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21.
What is the InChIKey of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HIPACUVNHIGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN5O3/c1-12(2)27(10-17(29)25-15-8-5-7-14(22)19(15)23)18(30)11-28-16-9-4-3-6-13(16)20(26-28)21(24)31/h3-9,12H,10-11H2,1-2H3,(H2,24,31)(H,25,29).
What are the key properties of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 490.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).