1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide

C23H23ClFN5O3 — CID 130300202

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12
InChIInChI=1S/C23H23ClFN5O3/c24-17-9-3-5-14(21(17)25)11-27-19(31)12-29(15-6-4-7-15)20(32)13-30-18-10-2-1-8-16(18)22(28-30)23(26)33/h1-3,5,8-10,15H,4,6-7,11-13H2,(H2,26,33)(H,27,31)
InChIKeyHVVSQDVEIWRGRJ-UHFFFAOYSA-N
MW471.92 g/mol
LogP2.63
Rot. Bonds8

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300202) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300202
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12
InChIInChI=1S/C23H23ClFN5O3/c24-17-9-3-5-14(21(17)25)11-27-19(31)12-29(15-6-4-7-15)20(32)13-30-18-10-2-1-8-16(18)22(28-30)23(26)33/h1-3,5,8-10,15H,4,6-7,11-13H2,(H2,26,33)(H,27,31)
InChIKeyHVVSQDVEIWRGRJ-UHFFFAOYSA-N
XLogP2.63
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 52.63
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-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide (CID 130300202) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is HVVSQDVEIWRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c24-17-9-3-5-14(21(17)25)11-27-19(31)12-29(15-6-4-7-15)20(32)13-30-18-10-2-1-8-16(18)22(28-30)23(26)33/h1-3,5,8-10,15H,4,6-7,11-13H2,(H2,26,33)(H,27,31).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 2.63, 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-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclobutylamino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).