N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide

C24H21ClFN7O2 — CID 59402194

IUPACN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccnc(F)c1
InChIInChI=1S/C24H21ClFN7O2/c25-19-6-7-21(33-15-29-31-32-33)17(13-19)8-11-28-24(35)20(12-16-4-2-1-3-5-16)30-23(34)18-9-10-27-22(26)14-18/h1-7,9-10,13-15,20H,8,11-12H2,(H,28,35)(H,30,34)/t20-/m0/s1
InChIKeyFIMFQEKAUVMENZ-FQEVSTJZSA-N
MW493.93 g/mol
LogP2.55
Rot. Bonds9

About N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 59402194) has the molecular formula C24H21ClFN7O2 and a molecular weight of 493.93 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID59402194
Molecular FormulaC24H21ClFN7O2
Molecular Weight493.93 g/mol
Exact Mass493.14
IUPAC NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccnc(F)c1
InChIInChI=1S/C24H21ClFN7O2/c25-19-6-7-21(33-15-29-31-32-33)17(13-19)8-11-28-24(35)20(12-16-4-2-1-3-5-16)30-23(34)18-9-10-27-22(26)14-18/h1-7,9-10,13-15,20H,8,11-12H2,(H,28,35)(H,30,34)/t20-/m0/s1
InChIKeyFIMFQEKAUVMENZ-FQEVSTJZSA-N
XLogP2.55
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide (CID 59402194) is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccnc(F)c1.
What is the InChIKey of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is FIMFQEKAUVMENZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClFN7O2/c25-19-6-7-21(33-15-29-31-32-33)17(13-19)8-11-28-24(35)20(12-16-4-2-1-3-5-16)30-23(34)18-9-10-27-22(26)14-18/h1-7,9-10,13-15,20H,8,11-12H2,(H,28,35)(H,30,34)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide?
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 493.93 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 59402194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).