3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide

C22H19FN6O2 — CID 66721774

IUPAC3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
SMILESNc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H19FN6O2/c23-14-5-2-7-16(11-14)27-22(31)25-12-13-4-1-6-15(10-13)26-21(30)17-8-3-9-18-19(17)20(24)29-28-18/h1-11H,12H2,(H,26,30)(H3,24,28,29)(H2,25,27,31)
InChIKeyOBLJYGNLZAQGGQ-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.86
Rot. Bonds5

About 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide

3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide (PubChem CID 66721774) has the molecular formula C22H19FN6O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
PubChem CID66721774
Molecular FormulaC22H19FN6O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide
SMILESNc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12
InChIInChI=1S/C22H19FN6O2/c23-14-5-2-7-16(11-14)27-22(31)25-12-13-4-1-6-15(10-13)26-21(30)17-8-3-9-18-19(17)20(24)29-28-18/h1-11H,12H2,(H,26,30)(H3,24,28,29)(H2,25,27,31)
InChIKeyOBLJYGNLZAQGGQ-UHFFFAOYSA-N
XLogP3.86
TPSA124.93 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The IUPAC name of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide (CID 66721774) is 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide is Nc1n[nH]c2cccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(F)c4)c3)c12.
What is the InChIKey of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
The InChIKey is OBLJYGNLZAQGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2/c23-14-5-2-7-16(11-14)27-22(31)25-12-13-4-1-6-15(10-13)26-21(30)17-8-3-9-18-19(17)20(24)29-28-18/h1-11H,12H2,(H,26,30)(H3,24,28,29)(H2,25,27,31).
What are the key properties of 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide?
3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide has a molecular weight of 418.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[(3-fluorophenyl)carbamoylamino]methyl]phenyl]-1H-indazole-4-carboxamide is sourced from PubChem (CID 66721774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).