2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide

C21H23ClFN5O3 — CID 139523363

IUPAC2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)O)c2ccccc21
InChIInChI=1S/C21H23ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9,21,31H,2,10-12,24H2,1H3,(H,25,29)
InChIKeyXBRMOYREAPMJGF-UHFFFAOYSA-N
MW447.90 g/mol
LogP1.94
Rot. Bonds8

About 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide

2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide (PubChem CID 139523363) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide
PubChem CID139523363
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide
SMILESCCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)O)c2ccccc21
InChIInChI=1S/C21H23ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9,21,31H,2,10-12,24H2,1H3,(H,25,29)
InChIKeyXBRMOYREAPMJGF-UHFFFAOYSA-N
XLogP1.94
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-fluoroethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300226
N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-fluoroethyl)-2-(3-formylindazol-1-yl)acetamide
CID 166957735
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]-[(3-methyloxetan-3-yl)methyl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130300155
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]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3,5-dicarboxamide
CID 130299940
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
5-bromo-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130300007
1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-[(3R)-piperidin-3-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299961
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550

Frequently Asked Questions

What is the IUPAC name of 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide?
The IUPAC name of 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide (CID 139523363) is 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide?
The canonical SMILES for 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide is CCN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)O)c2ccccc21.
What is the InChIKey of 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide?
The InChIKey is XBRMOYREAPMJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-2-27(11-17(29)25-10-13-6-5-8-15(22)19(13)23)18(30)12-28-16-9-4-3-7-14(16)20(26-28)21(24)31/h3-9,21,31H,2,10-12,24H2,1H3,(H,25,29).
What are the key properties of 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide?
2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide has a molecular weight of 447.90 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[amino(hydroxy)methyl]indazol-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-ethylacetamide is sourced from PubChem (CID 139523363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).