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

C23H18Cl2FN9O — CID 168866447

IUPAC(3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H18Cl2FN9O/c24-14-3-5-16(34-10-29-32-33-34)20(21(14)26)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)25/h2-3,5-6,8-10,12,17H,1,4,7H2,(H2,27,31)(H,28,30)/t12-,17+/m1/s1
InChIKeyCQCYRPKTICMEFH-PXAZEXFGSA-N
MW526.36 g/mol
LogP3.99
Rot. Bonds4

About (3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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-chloro-3-pyridinyl)-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 168866447) has the molecular formula C23H18Cl2FN9O and a molecular weight of 526.36 g/mol. Its IUPAC name is (3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID168866447
Molecular FormulaC23H18Cl2FN9O
Molecular Weight526.36 g/mol
Exact Mass525.10
IUPAC Name(3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)n1
InChIInChI=1S/C23H18Cl2FN9O/c24-14-3-5-16(34-10-29-32-33-34)20(21(14)26)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)25/h2-3,5-6,8-10,12,17H,1,4,7H2,(H2,27,31)(H,28,30)/t12-,17+/m1/s1
InChIKeyCQCYRPKTICMEFH-PXAZEXFGSA-N
XLogP3.99
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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-chloro-3-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 168866447) is (3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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-chloro-3-pyridinyl)-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-chloro-3-pyridinyl)-1H-imidazol-2-yl]-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1ccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c(Cl)n1.
What is the InChIKey of (3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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 CQCYRPKTICMEFH-PXAZEXFGSA-N. The full InChI is InChI=1S/C23H18Cl2FN9O/c24-14-3-5-16(34-10-29-32-33-34)20(21(14)26)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)25/h2-3,5-6,8-10,12,17H,1,4,7H2,(H2,27,31)(H,28,30)/t12-,17+/m1/s1.
What are the key properties of (3S,8aR)-3-[5-(6-amino-2-chloro-3-pyridinyl)-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-chloro-3-pyridinyl)-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 526.36 g/mol, XLogP of 3.99, 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-chloro-3-pyridinyl)-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 168866447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).