N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide

C22H19ClF2N4O3 — CID 130322799

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
SMILESO=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(F)ccc12
InChIInChI=1S/C22H19ClF2N4O3/c23-17-3-1-2-13(22(17)25)9-26-20(31)10-28(15-5-6-15)21(32)11-29-19-8-14(24)4-7-16(19)18(12-30)27-29/h1-4,7-8,12,15H,5-6,9-11H2,(H,26,31)
InChIKeyUPYBJIMMQYHWTJ-UHFFFAOYSA-N
MW460.87 g/mol
LogP3.09
Rot. Bonds8

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide (PubChem CID 130322799) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
PubChem CID130322799
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide
SMILESO=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(F)ccc12
InChIInChI=1S/C22H19ClF2N4O3/c23-17-3-1-2-13(22(17)25)9-26-20(31)10-28(15-5-6-15)21(32)11-29-19-8-14(24)4-7-16(19)18(12-30)27-29/h1-4,7-8,12,15H,5-6,9-11H2,(H,26,31)
InChIKeyUPYBJIMMQYHWTJ-UHFFFAOYSA-N
XLogP3.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindazol-5-yl]-4-cyclopropylpiperazine-1-carboxamide
CID 166957703
2-(3-acetyl-5-aminoindazol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
CID 130300230
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide
CID 166957735
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclohexylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299903
7-chloro-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 139507748
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(3,3-dimethylbutanoylamino)indazole-3-carboxamide
CID 130325085
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(methylamino)indazole-3-carboxamide
CID 130323110
methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate
CID 130325008
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-3-formylindole-6-carboxamide
CID 166957682
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-piperidin-4-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300094
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-N-cyclopropyl-3-formylindole-5-carboxamide
CID 166894252
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-piperidin-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299961

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide (CID 130322799) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide is O=Cc1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CC2)c2cc(F)ccc12.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide?
The InChIKey is UPYBJIMMQYHWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c23-17-3-1-2-13(22(17)25)9-26-20(31)10-28(15-5-6-15)21(32)11-29-19-8-14(24)4-7-16(19)18(12-30)27-29/h1-4,7-8,12,15H,5-6,9-11H2,(H,26,31).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide?
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide has a molecular weight of 460.87 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropyl-2-(6-fluoro-3-formylindazol-1-yl)acetamide is sourced from PubChem (CID 130322799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).