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

C23H19ClFN9O — CID 168866453

IUPAC(3S,8aR)-3-[5-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C23H19ClFN9O/c24-13-1-3-18(33-11-29-31-32-33)16(9-13)12-7-14-2-4-19(34(14)20(35)8-12)23-28-10-17(30-23)15-5-6-27-22(26)21(15)25/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,26,27)(H,28,30)/t14-,19+/m1/s1
InChIKeyMIGLERBRGFKCDU-KUHUBIRLSA-N
MW491.92 g/mol
LogP3.34
Rot. Bonds4

About (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 168866453) has the molecular formula C23H19ClFN9O and a molecular weight of 491.92 g/mol. Its IUPAC name is (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID168866453
Molecular FormulaC23H19ClFN9O
Molecular Weight491.92 g/mol
Exact Mass491.14
IUPAC Name(3S,8aR)-3-[5-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESNc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c1F
InChIInChI=1S/C23H19ClFN9O/c24-13-1-3-18(33-11-29-31-32-33)16(9-13)12-7-14-2-4-19(34(14)20(35)8-12)23-28-10-17(30-23)15-5-6-27-22(26)21(15)25/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,26,27)(H,28,30)/t14-,19+/m1/s1
InChIKeyMIGLERBRGFKCDU-KUHUBIRLSA-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 ≤ 500491.92
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 168866453) is (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-pyridinyl)-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is Nc1nccc(-c2cnc([C@@H]3CC[C@@H]4CC(c5cc(Cl)ccc5-n5cnnn5)=CC(=O)N43)[nH]2)c1F.
What is the InChIKey of (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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 MIGLERBRGFKCDU-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H19ClFN9O/c24-13-1-3-18(33-11-29-31-32-33)16(9-13)12-7-14-2-4-19(34(14)20(35)8-12)23-28-10-17(30-23)15-5-6-27-22(26)21(15)25/h1,3,5-6,8-11,14,19H,2,4,7H2,(H2,26,27)(H,28,30)/t14-,19+/m1/s1.
What are the key properties of (3S,8aR)-3-[5-(2-amino-3-fluoro-4-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-(2-amino-3-fluoro-4-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 491.92 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-(2-amino-3-fluoro-4-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 168866453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).