(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C23H17ClFN9O — CID 71610024

IUPAC(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C23H17ClFN9O/c24-13-1-4-18(33-11-28-31-32-33)16(9-13)12-7-14-2-5-19(34(14)21(35)8-12)23-27-10-17(29-23)15-3-6-20(26)30-22(15)25/h1,3-4,6-11,19H,2,5H2,(H2,26,30)(H,27,29)/t19-/m0/s1
InChIKeyGAAMYHWRTMVMAJ-IBGZPJMESA-N
MW489.90 g/mol
LogP3.19
Rot. Bonds4

About (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 71610024) has the molecular formula C23H17ClFN9O and a molecular weight of 489.90 g/mol. Its IUPAC name is (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID71610024
Molecular FormulaC23H17ClFN9O
Molecular Weight489.90 g/mol
Exact Mass489.12
IUPAC Name(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C23H17ClFN9O/c24-13-1-4-18(33-11-28-31-32-33)16(9-13)12-7-14-2-5-19(34(14)21(35)8-12)23-27-10-17(29-23)15-3-6-20(26)30-22(15)25/h1,3-4,6-11,19H,2,5H2,(H2,26,30)(H,27,29)/t19-/m0/s1
InChIKeyGAAMYHWRTMVMAJ-IBGZPJMESA-N
XLogP3.19
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.90
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 71610024) is (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is Nc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1.
What is the InChIKey of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is GAAMYHWRTMVMAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17ClFN9O/c24-13-1-4-18(33-11-28-31-32-33)16(9-13)12-7-14-2-5-19(34(14)21(35)8-12)23-27-10-17(29-23)15-3-6-20(26)30-22(15)25/h1,3-4,6-11,19H,2,5H2,(H2,26,30)(H,27,29)/t19-/m0/s1.
What are the key properties of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 489.90 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 71610024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).