(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

About (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

(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 (PubChem CID 169058623) has the molecular formula C23H18ClF2N9O and a molecular weight of 510.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	169058623
Molecular Formula	C23H18ClF2N9O
Molecular Weight	510.91 g/mol
Exact Mass	510.14
IUPAC Name	(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
SMILES	[2H]c1nc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]c1-c1ccc(N)nc1F
InChI	InChI=1S/C23H18ClF2N9O/c24-14-3-5-16(34-10-29-32-33-34)20(21(14)25)11-7-12-1-4-17(35(12)19(36)8-11)23-28-9-15(30-23)13-2-6-18(27)31-22(13)26/h2-3,5-6,8-10,12,17H,1,4,7H2,(H2,27,31)(H,28,30)/t12-,17+/m1/s1/i9D
InChIKey	BKRAEFSPBOVKHB-FMSQUYPWSA-N
XLogP	3.48
TPSA	131.50 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.91
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [2H]c1nc([C@@H]2CC[C@@H]3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]c1-c1ccc(N)nc1F.

What is the InChIKey of (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?

The InChIKey is BKRAEFSPBOVKHB-FMSQUYPWSA-N. The full InChI is InChI=1S/C23H18ClF2N9O/c24-14-3-5-16(34-10-29-32-33-34)20(21(14)25)11-7-12-1-4-17(35(12)19(36)8-11)23-28-9-15(30-23)13-2-6-18(27)31-22(13)26/h2-3,5-6,8-10,12,17H,1,4,7H2,(H2,27,31)(H,28,30)/t12-,17+/m1/s1/i9D.

What are the key properties of (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?

(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 has a molecular weight of 510.91 g/mol, XLogP of 3.48, 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-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 is sourced from PubChem (CID 169058623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).