N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide

C23H20FN7O — CID 20595270

IUPACN-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H20FN7O/c24-19-14-17(21(25)30-11-3-4-12-30)8-10-20(19)26-23(32)22-27-28-29-31(22)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25H,3-4,11-12H2,(H,26,32)/b25-21-
InChIKeyIAAAFYNJENDDKI-DAFNUICNSA-N
MW429.46 g/mol
LogP3.63
Rot. Bonds4

About N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide

N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide (PubChem CID 20595270) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
PubChem CID20595270
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC NameN-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1)N1CCCC1
InChIInChI=1S/C23H20FN7O/c24-19-14-17(21(25)30-11-3-4-12-30)8-10-20(19)26-23(32)22-27-28-29-31(22)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25H,3-4,11-12H2,(H,26,32)/b25-21-
InChIKeyIAAAFYNJENDDKI-DAFNUICNSA-N
XLogP3.63
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The IUPAC name of N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide (CID 20595270) is N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The canonical SMILES for N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2nnnn2-c2ccc3ccccc3c2)c(F)c1)N1CCCC1.
What is the InChIKey of N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
The InChIKey is IAAAFYNJENDDKI-DAFNUICNSA-N. The full InChI is InChI=1S/C23H20FN7O/c24-19-14-17(21(25)30-11-3-4-12-30)8-10-20(19)26-23(32)22-27-28-29-31(22)18-9-7-15-5-1-2-6-16(15)13-18/h1-2,5-10,13-14,25H,3-4,11-12H2,(H,26,32)/b25-21-.
What are the key properties of N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide?
N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide has a molecular weight of 429.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(pyrrolidine-1-carboximidoyl)phenyl]-1-naphthalen-2-yltetrazole-5-carboxamide is sourced from PubChem (CID 20595270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).