[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate

C25H24FN5O4 — CID 139538291

IUPAC[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc3c(cnn3Cc3cncc(F)c3)c2)cc1N
InChIInChI=1S/C25H24FN5O4/c1-25(2,3)35-24(33)30-21-6-5-19(10-20(21)27)34-23(32)16-4-7-22-17(9-16)12-29-31(22)14-15-8-18(26)13-28-11-15/h4-13H,14,27H2,1-3H3,(H,30,33)
InChIKeyBFAQKEXJJKTRGU-UHFFFAOYSA-N
MW477.50 g/mol
LogP4.77
Rot. Bonds5

About [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate

[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate (PubChem CID 139538291) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate.

Molecular Properties

Compound Name[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate
PubChem CID139538291
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc3c(cnn3Cc3cncc(F)c3)c2)cc1N
InChIInChI=1S/C25H24FN5O4/c1-25(2,3)35-24(33)30-21-6-5-19(10-20(21)27)34-23(32)16-4-7-22-17(9-16)12-29-31(22)14-15-8-18(26)13-28-11-15/h4-13H,14,27H2,1-3H3,(H,30,33)
InChIKeyBFAQKEXJJKTRGU-UHFFFAOYSA-N
XLogP4.77
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-methylphenyl)-1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxamide
CID 135242542
methyl 1-[(4-methoxyphenyl)methyl]indazole-5-carboxylate
CID 58244225
N-(2-aminophenyl)-1-benzylindazole-5-carboxamide
CID 78325027
ethyl 1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indazole-5-carboxylate
CID 19084979
tert-butyl 4-acetamido-3-aminobenzoate
CID 11032294
tert-butyl N-(2-amino-4-pyridin-3-ylphenyl)carbamate
CID 67289423
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
tert-butyl N-[1-(2,2-difluoroethyl)-7-methoxyindazol-6-yl]carbamate
CID 171437057
tert-butyl N-[5-(2-aminoethyl)-1-methylpyrazol-4-yl]carbamate
CID 83384262
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate?
The IUPAC name of [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate (CID 139538291) is [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate.
What is the SMILES notation for [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate?
The canonical SMILES for [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate is CC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc3c(cnn3Cc3cncc(F)c3)c2)cc1N.
What is the InChIKey of [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate?
The InChIKey is BFAQKEXJJKTRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-25(2,3)35-24(33)30-21-6-5-19(10-20(21)27)34-23(32)16-4-7-22-17(9-16)12-29-31(22)14-15-8-18(26)13-28-11-15/h4-13H,14,27H2,1-3H3,(H,30,33).
What are the key properties of [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate?
[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] 1-[(5-fluoro-3-pyridinyl)methyl]indazole-5-carboxylate is sourced from PubChem (CID 139538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).