1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide

C21H20ClF2N5O3 — CID 130300226

IUPAC1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H20ClF2N5O3/c22-15-6-3-4-13(19(15)24)10-26-17(30)11-28(9-8-23)18(31)12-29-16-7-2-1-5-14(16)20(27-29)21(25)32/h1-7H,8-12H2,(H2,25,32)(H,26,30)
InChIKeyZACZRSGDYBOFBA-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.04
Rot. Bonds9

About 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130300226) has the molecular formula C21H20ClF2N5O3 and a molecular weight of 463.87 g/mol. Its IUPAC name is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130300226
Molecular FormulaC21H20ClF2N5O3
Molecular Weight463.87 g/mol
Exact Mass463.12
IUPAC Name1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C21H20ClF2N5O3/c22-15-6-3-4-13(19(15)24)10-26-17(30)11-28(9-8-23)18(31)12-29-16-7-2-1-5-14(16)20(27-29)21(25)32/h1-7H,8-12H2,(H2,25,32)(H,26,30)
InChIKeyZACZRSGDYBOFBA-UHFFFAOYSA-N
XLogP2.04
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2,2-dimethylpropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299832
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
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300155
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-cyclopropylphenyl)methylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]indazole-3-carboxamide
CID 134192567
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-piperidin-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299961
2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide
CID 139523363
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670
methyl 2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[2-(3-formylindazol-1-yl)acetyl]amino]acetate
CID 130325008
1-[2-[cyclobutyl-[2-[(2-fluoro-3-methylphenyl)methylamino]-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 167491226

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide (CID 130300226) is 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N(CCF)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZACZRSGDYBOFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O3/c22-15-6-3-4-13(19(15)24)10-26-17(30)11-28(9-8-23)18(31)12-29-16-7-2-1-5-14(16)20(27-29)21(25)32/h1-7H,8-12H2,(H2,25,32)(H,26,30).
What are the key properties of 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 463.87 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130300226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).