(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C23H19ClFN9O — CID 169058587

IUPAC(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILES[2H]c1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c(F)nc1N
InChIInChI=1S/C23H19ClFN9O/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/h1,3-4,6,8-11,14,19H,2,5,7H2,(H2,26,30)(H,27,29)/t14-,19+/m1/s1/i6D
InChIKeyGRJIVWODHSGNKI-RPYUJLIUSA-N
MW492.92 g/mol
LogP3.34
Rot. Bonds4

About (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058587) has the molecular formula C23H19ClFN9O and a molecular weight of 492.92 g/mol. Its IUPAC name is (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID169058587
Molecular FormulaC23H19ClFN9O
Molecular Weight492.92 g/mol
Exact Mass492.14
IUPAC Name(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILES[2H]c1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c(F)nc1N
InChIInChI=1S/C23H19ClFN9O/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/h1,3-4,6,8-11,14,19H,2,5,7H2,(H2,26,30)(H,27,29)/t14-,19+/m1/s1/i6D
InChIKeyGRJIVWODHSGNKI-RPYUJLIUSA-N
XLogP3.34
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one with MolForge

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Related Compounds

(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-4-deuterio-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058623
(3S)-3-[5-(2-aminophenyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684158
(3S,8aR)-3-[5-(2-amino-3-chloro-4-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058450
(3S,8aR)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[5-fluoro-4-[3-fluoro-2-[(1S)-1-hydroxyethyl]-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 168866420
(3S,8aR)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,3a,7,8,8a-hexahydro-1H-azulen-4-one
CID 167379071
(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1H-indazol-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058564
6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-5-fluoro-1,4-dihydro-3,1-benzoxazin-2-one
CID 169058511
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-[dideuterio(hydroxy)methyl]-3-fluoro-4-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162681129
(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(1-methyl-1,2,4-triazol-3-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 169058458
(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684710
(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[2-(methylamino)-3-pyridinyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 162684559
N-[2-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]acetamide
CID 169058478

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058587) is (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is [2H]c1cc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c(F)nc1N.
What is the InChIKey of (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is GRJIVWODHSGNKI-RPYUJLIUSA-N. The full InChI is InChI=1S/C23H19ClFN9O/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/h1,3-4,6,8-11,14,19H,2,5,7H2,(H2,26,30)(H,27,29)/t14-,19+/m1/s1/i6D.
What are the key properties of (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 492.92 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[5-(6-amino-5-deuterio-2-fluoro-3-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).