(3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C23H18ClF2N9O — CID 162684160

IUPAC(3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1ccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c(F)n1
InChIInChI=1S/C23H18ClF2N9O/c24-12-1-4-16(34-10-28-32-33-34)15(9-12)11-7-13-2-5-17(35(13)19(36)8-11)23-30-20(22(26)31-23)14-3-6-18(27)29-21(14)25/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,27,29)(H,30,31)/t13-,17+/m1/s1
InChIKeyOQEGTLNZIDZKAC-DYVFJYSZSA-N
MW509.91 g/mol
LogP3.48
Rot. Bonds4

About (3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684160) has the molecular formula C23H18ClF2N9O and a molecular weight of 509.91 g/mol. Its IUPAC name is (3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID162684160
Molecular FormulaC23H18ClF2N9O
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC Name(3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1ccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c(F)n1
InChIInChI=1S/C23H18ClF2N9O/c24-12-1-4-16(34-10-28-32-33-34)15(9-12)11-7-13-2-5-17(35(13)19(36)8-11)23-30-20(22(26)31-23)14-3-6-18(27)29-21(14)25/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,27,29)(H,30,31)/t13-,17+/m1/s1
InChIKeyOQEGTLNZIDZKAC-DYVFJYSZSA-N
XLogP3.48
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.91
LogP ≤ 53.48
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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684160) is (3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1ccc(-c2nc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]c2F)c(F)n1.
What is the InChIKey of (3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is OQEGTLNZIDZKAC-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H18ClF2N9O/c24-12-1-4-16(34-10-28-32-33-34)15(9-12)11-7-13-2-5-17(35(13)19(36)8-11)23-30-20(22(26)31-23)14-3-6-18(27)29-21(14)25/h1,3-4,6,8-10,13,17H,2,5,7H2,(H2,27,29)(H,30,31)/t13-,17+/m1/s1.
What are the key properties of (3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
(3S,8aR)-3-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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 509.91 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-[4-(6-amino-2-fluoro-3-pyridinyl)-5-fluoro-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 162684160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).