methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate

C25H24ClFN4O5 — CID 130299789

IUPACmethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C25H24ClFN4O5/c1-14(32)24-18-10-15(25(35)36-2)6-9-20(18)31(29-24)13-22(34)30(17-7-8-17)12-21(33)28-11-16-4-3-5-19(26)23(16)27/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,28,33)
InChIKeyPABFPYLCEPZZMU-UHFFFAOYSA-N
MW514.94 g/mol
LogP3.13
Rot. Bonds9

About methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate

methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate (PubChem CID 130299789) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
PubChem CID130299789
Molecular FormulaC25H24ClFN4O5
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Namemethyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1
InChIInChI=1S/C25H24ClFN4O5/c1-14(32)24-18-10-15(25(35)36-2)6-9-20(18)31(29-24)13-22(34)30(17-7-8-17)12-21(33)28-11-16-4-3-5-19(26)23(16)27/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,28,33)
InChIKeyPABFPYLCEPZZMU-UHFFFAOYSA-N
XLogP3.13
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate (CID 130299789) is methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)nn2CC(=O)N(CC(=O)NCc1cccc(Cl)c1F)C1CC1.
What is the InChIKey of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate?
The InChIKey is PABFPYLCEPZZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-14(32)24-18-10-15(25(35)36-2)6-9-20(18)31(29-24)13-22(34)30(17-7-8-17)12-21(33)28-11-16-4-3-5-19(26)23(16)27/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,28,33).
What are the key properties of methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate?
methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate has a molecular weight of 514.94 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-5-carboxylate is sourced from PubChem (CID 130299789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).