amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate

C15H13FN4O2 — CID 150773102

IUPACamino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate
SMILESNCc1ccc(-n2cc3cc(F)cc(C(=O)ON)c3n2)cc1
InChIInChI=1S/C15H13FN4O2/c16-11-5-10-8-20(12-3-1-9(7-17)2-4-12)19-14(10)13(6-11)15(21)22-18/h1-6,8H,7,17-18H2
InChIKeyKAHAJJSSTVXYGJ-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.65
Rot. Bonds3

About amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate

amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate (PubChem CID 150773102) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate.

Molecular Properties

Compound Nameamino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate
PubChem CID150773102
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Nameamino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate
SMILESNCc1ccc(-n2cc3cc(F)cc(C(=O)ON)c3n2)cc1
InChIInChI=1S/C15H13FN4O2/c16-11-5-10-8-20(12-3-1-9(7-17)2-4-12)19-14(10)13(6-11)15(21)22-18/h1-6,8H,7,17-18H2
InChIKeyKAHAJJSSTVXYGJ-UHFFFAOYSA-N
XLogP1.65
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]phenyl]indazole-7-carboxamide
CID 16750545
amino 2-[4-[[3-(1-hydroxyethyl)-2H-pyridin-1-yl]methyl]phenyl]indazole-7-carboxylate
CID 158254400
5-fluoro-2-[4-[(3R)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 24958203
2-[4-[(3R)-3-deuteriopiperidin-3-yl]phenyl]-5-fluoroindazole-7-carboxamide
CID 154588329
2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]indazole-7-carboxamide
CID 87362190
methyl 2-[4-[(2,2-difluoroethylamino)methyl]phenyl]indazole-7-carboxylate
CID 44550471
2-[4-[(3-benzyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]phenyl]indazole-7-carboxamide
CID 87362155
5-fluoro-2-[4-[(3S)-3-fluoropiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 146556789
5-[4-(7-carbamoyl-5-fluoroindazol-2-yl)anilino]-4-(chloromethyl)-2-fluoro-5-oxopentanoic acid
CID 175155415
amino 2-[4-(isoquinoline-4-carbonylamino)phenyl]indazole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 158186110
[4-(3-fluoropyrazol-1-yl)phenyl]methanamine
CID 129139637
[3-[[4-(7-carbamoyl-5-fluoroindazol-2-yl)phenyl]carbamoyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175258614

Frequently Asked Questions

What is the IUPAC name of amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate?
The IUPAC name of amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate (CID 150773102) is amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate.
What is the SMILES notation for amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate?
The canonical SMILES for amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate is NCc1ccc(-n2cc3cc(F)cc(C(=O)ON)c3n2)cc1.
What is the InChIKey of amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate?
The InChIKey is KAHAJJSSTVXYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-11-5-10-8-20(12-3-1-9(7-17)2-4-12)19-14(10)13(6-11)15(21)22-18/h1-6,8H,7,17-18H2.
What are the key properties of amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate?
amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate has a molecular weight of 300.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[4-(aminomethyl)phenyl]-5-fluoroindazole-7-carboxylate is sourced from PubChem (CID 150773102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).