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

C27H23ClFN5O3 — CID 130300111

IUPAC1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccccc12
InChIInChI=1S/C27H23ClFN5O3/c28-20-9-3-1-6-17(20)18-8-5-10-21(25(18)29)31-23(35)14-33(16-12-13-16)24(36)15-34-22-11-4-2-7-19(22)26(32-34)27(30)37/h1-11,16H,12-15H2,(H2,30,37)(H,31,35)
InChIKeyLYCQBQIALLHXIA-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.22
Rot. Bonds8

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

1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300111) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300111
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccccc12
InChIInChI=1S/C27H23ClFN5O3/c28-20-9-3-1-6-17(20)18-8-5-10-21(25(18)29)31-23(35)14-33(16-12-13-16)24(36)15-34-22-11-4-2-7-19(22)26(32-34)27(30)37/h1-11,16H,12-15H2,(H2,30,37)(H,31,35)
InChIKeyLYCQBQIALLHXIA-UHFFFAOYSA-N
XLogP4.22
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.22
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-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130300111) is 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)Nc2cccc(-c3ccccc3Cl)c2F)C2CC2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is LYCQBQIALLHXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-20-9-3-1-6-17(20)18-8-5-10-21(25(18)29)31-23(35)14-33(16-12-13-16)24(36)15-34-22-11-4-2-7-19(22)26(32-34)27(30)37/h1-11,16H,12-15H2,(H2,30,37)(H,31,35).
What are the key properties of 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).