3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid

C24H22ClFN4O5 — CID 130299825

IUPAC3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H22ClFN4O5/c1-13(31)23-21-16(24(34)35)5-3-7-18(21)30(28-23)12-20(33)29(15-8-9-15)11-19(32)27-10-14-4-2-6-17(25)22(14)26/h2-7,15H,8-12H2,1H3,(H,27,32)(H,34,35)
InChIKeyJOBPNKKTUDYQPC-UHFFFAOYSA-N
MW500.91 g/mol
LogP3.04
Rot. Bonds9

About 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid

3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid (PubChem CID 130299825) has the molecular formula C24H22ClFN4O5 and a molecular weight of 500.91 g/mol. Its IUPAC name is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid
PubChem CID130299825
Molecular FormulaC24H22ClFN4O5
Molecular Weight500.91 g/mol
Exact Mass500.13
IUPAC Name3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cccc(C(=O)O)c12
InChIInChI=1S/C24H22ClFN4O5/c1-13(31)23-21-16(24(34)35)5-3-7-18(21)30(28-23)12-20(33)29(15-8-9-15)11-19(32)27-10-14-4-2-6-17(25)22(14)26/h2-7,15H,8-12H2,1H3,(H,27,32)(H,34,35)
InChIKeyJOBPNKKTUDYQPC-UHFFFAOYSA-N
XLogP3.04
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.04
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]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid (CID 130299825) is 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cccc(C(=O)O)c12.
What is the InChIKey of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid?
The InChIKey is JOBPNKKTUDYQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O5/c1-13(31)23-21-16(24(34)35)5-3-7-18(21)30(28-23)12-20(33)29(15-8-9-15)11-19(32)27-10-14-4-2-6-17(25)22(14)26/h2-7,15H,8-12H2,1H3,(H,27,32)(H,34,35).
What are the key properties of 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid?
3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid has a molecular weight of 500.91 g/mol, XLogP of 3.04, 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]-cyclopropylamino]-2-oxoethyl]indazole-4-carboxylic acid is sourced from PubChem (CID 130299825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).