1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C23H28FN5O4 — CID 89148559

IUPAC1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2cc(F)ccc12)C(=O)NCOCO
InChIInChI=1S/C23H28FN5O4/c1-23(2,3)20(22(32)26-12-33-13-30)27-21(31)19-17-9-6-15(24)10-18(17)29(28-19)11-14-4-7-16(25)8-5-14/h4-10,20,30H,11-13,25H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyXJWXCCBCXUDOKJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.99
Rot. Bonds8

About 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 89148559) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID89148559
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2cc(F)ccc12)C(=O)NCOCO
InChIInChI=1S/C23H28FN5O4/c1-23(2,3)20(22(32)26-12-33-13-30)27-21(31)19-17-9-6-15(24)10-18(17)29(28-19)11-14-4-7-16(25)8-5-14/h4-10,20,30H,11-13,25H2,1-3H3,(H,26,32)(H,27,31)
InChIKeyXJWXCCBCXUDOKJ-UHFFFAOYSA-N
XLogP1.99
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 89148559) is 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2)c2cc(F)ccc12)C(=O)NCOCO.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is XJWXCCBCXUDOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-23(2,3)20(22(32)26-12-33-13-30)27-21(31)19-17-9-6-15(24)10-18(17)29(28-19)11-14-4-7-16(25)8-5-14/h4-10,20,30H,11-13,25H2,1-3H3,(H,26,32)(H,27,31).
What are the key properties of 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 89148559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).