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

C21H19BrFN5O3 — CID 130299655

IUPAC1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)c2F)C2CC2)c2ccccc12
InChIInChI=1S/C21H19BrFN5O3/c22-14-5-3-6-15(19(14)23)25-17(29)10-27(12-8-9-12)18(30)11-28-16-7-2-1-4-13(16)20(26-28)21(24)31/h1-7,12H,8-11H2,(H2,24,31)(H,25,29)
InChIKeyZXQKCQRCHMOLKV-UHFFFAOYSA-N
MW488.32 g/mol
LogP2.67
Rot. Bonds7

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

1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299655) has the molecular formula C21H19BrFN5O3 and a molecular weight of 488.32 g/mol. Its IUPAC name is 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299655
Molecular FormulaC21H19BrFN5O3
Molecular Weight488.32 g/mol
Exact Mass487.07
IUPAC Name1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)c2F)C2CC2)c2ccccc12
InChIInChI=1S/C21H19BrFN5O3/c22-14-5-3-6-15(19(14)23)25-17(29)10-27(12-8-9-12)18(30)11-28-16-7-2-1-4-13(16)20(26-28)21(24)31/h1-7,12H,8-11H2,(H2,24,31)(H,25,29)
InChIKeyZXQKCQRCHMOLKV-UHFFFAOYSA-N
XLogP2.67
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 52.67
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]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130299655) is 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(Br)c2F)C2CC2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZXQKCQRCHMOLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O3/c22-14-5-3-6-15(19(14)23)25-17(29)10-27(12-8-9-12)18(30)11-28-16-7-2-1-4-13(16)20(26-28)21(24)31/h1-7,12H,8-11H2,(H2,24,31)(H,25,29).
What are the key properties of 1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-(3-bromo-2-fluoroanilino)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 488.32 g/mol, XLogP of 2.67, 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]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).