methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate

C24H23ClFN5O5 — CID 130299662

IUPACmethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C24H23ClFN5O5/c1-36-24(35)13-5-8-16-18(9-13)31(29-22(16)23(27)34)12-20(33)30(15-6-7-15)11-19(32)28-10-14-3-2-4-17(25)21(14)26/h2-5,8-9,15H,6-7,10-12H2,1H3,(H2,27,34)(H,28,32)
InChIKeyYZYYAEZVIBNWRH-UHFFFAOYSA-N
MW515.93 g/mol
LogP2.02
Rot. Bonds9

About methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate

methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate (PubChem CID 130299662) has the molecular formula C24H23ClFN5O5 and a molecular weight of 515.93 g/mol. Its IUPAC name is methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate
PubChem CID130299662
Molecular FormulaC24H23ClFN5O5
Molecular Weight515.93 g/mol
Exact Mass515.14
IUPAC Namemethyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1
InChIInChI=1S/C24H23ClFN5O5/c1-36-24(35)13-5-8-16-18(9-13)31(29-22(16)23(27)34)12-20(33)30(15-6-7-15)11-19(32)28-10-14-3-2-4-17(25)21(14)26/h2-5,8-9,15H,6-7,10-12H2,1H3,(H2,27,34)(H,28,32)
InChIKeyYZYYAEZVIBNWRH-UHFFFAOYSA-N
XLogP2.02
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.93
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate?
The IUPAC name of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate (CID 130299662) is methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate is COC(=O)c1ccc2c(C(N)=O)nn(CC(=O)N(CC(=O)NCc3cccc(Cl)c3F)C3CC3)c2c1.
What is the InChIKey of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate?
The InChIKey is YZYYAEZVIBNWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O5/c1-36-24(35)13-5-8-16-18(9-13)31(29-22(16)23(27)34)12-20(33)30(15-6-7-15)11-19(32)28-10-14-3-2-4-17(25)21(14)26/h2-5,8-9,15H,6-7,10-12H2,1H3,(H2,27,34)(H,28,32).
What are the key properties of methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate?
methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate has a molecular weight of 515.93 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-6-carboxylate is sourced from PubChem (CID 130299662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).