N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide

C22H25FN4O2 — CID 125369761

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(CCCCCF)c2ccccc12
InChIInChI=1S/C22H25FN4O2/c23-13-7-2-8-14-27-19-12-6-5-11-17(19)20(26-27)22(29)25-18(21(24)28)15-16-9-3-1-4-10-16/h1,3-6,9-12,18H,2,7-8,13-15H2,(H2,24,28)(H,25,29)/t18-/m0/s1
InChIKeyOJTAHWMZBJRSIR-SFHVURJKSA-N
MW396.47 g/mol
LogP3.00
Rot. Bonds10

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide (PubChem CID 125369761) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
PubChem CID125369761
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(CCCCCF)c2ccccc12
InChIInChI=1S/C22H25FN4O2/c23-13-7-2-8-14-27-19-12-6-5-11-17(19)20(26-27)22(29)25-18(21(24)28)15-16-9-3-1-4-10-16/h1,3-6,9-12,18H,2,7-8,13-15H2,(H2,24,28)(H,25,29)/t18-/m0/s1
InChIKeyOJTAHWMZBJRSIR-SFHVURJKSA-N
XLogP3.00
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide (CID 125369761) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)c1nn(CCCCCF)c2ccccc12.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide?
The InChIKey is OJTAHWMZBJRSIR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-13-7-2-8-14-27-19-12-6-5-11-17(19)20(26-27)22(29)25-18(21(24)28)15-16-9-3-1-4-10-16/h1,3-6,9-12,18H,2,7-8,13-15H2,(H2,24,28)(H,25,29)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide is sourced from PubChem (CID 125369761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).