3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

C24H24ClFN4O5 — CID 130299703

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C24H24ClFN4O5/c1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31/h4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35)
InChIKeyNPBGRHXBCSISBN-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.28
Rot. Bonds9

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (PubChem CID 130299703) has the molecular formula C24H24ClFN4O5 and a molecular weight of 502.93 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
PubChem CID130299703
Molecular FormulaC24H24ClFN4O5
Molecular Weight502.93 g/mol
Exact Mass502.14
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C24H24ClFN4O5/c1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31/h4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35)
InChIKeyNPBGRHXBCSISBN-UHFFFAOYSA-N
XLogP3.28
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid (CID 130299703) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
The InChIKey is NPBGRHXBCSISBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O5/c1-13(2)29(11-20(32)27-10-16-5-4-6-18(25)22(16)26)21(33)12-30-19-8-7-15(24(34)35)9-17(19)23(28-30)14(3)31/h4-9,13H,10-12H2,1-3H3,(H,27,32)(H,34,35).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid has a molecular weight of 502.93 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-5-carboxylic acid is sourced from PubChem (CID 130299703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).