(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C24H18ClFN8O — CID 118106533

IUPAC(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2ccc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C24H18ClFN8O/c25-14-1-6-20(33-12-28-31-32-33)17(11-14)13-9-15-2-7-21(34(15)23(35)10-13)19-5-4-18(29-19)16-3-8-22(27)30-24(16)26/h1,3-6,8-12,21,29H,2,7H2,(H2,27,30)/t21-/m0/s1
InChIKeyJAAGQFNNGTUYOB-NRFANRHFSA-N
MW488.91 g/mol
LogP3.79
Rot. Bonds4

About (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 118106533) has the molecular formula C24H18ClFN8O and a molecular weight of 488.91 g/mol. Its IUPAC name is (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID118106533
Molecular FormulaC24H18ClFN8O
Molecular Weight488.91 g/mol
Exact Mass488.13
IUPAC Name(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2ccc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1
InChIInChI=1S/C24H18ClFN8O/c25-14-1-6-20(33-12-28-31-32-33)17(11-14)13-9-15-2-7-21(34(15)23(35)10-13)19-5-4-18(29-19)16-3-8-22(27)30-24(16)26/h1,3-6,8-12,21,29H,2,7H2,(H2,27,30)/t21-/m0/s1
InChIKeyJAAGQFNNGTUYOB-NRFANRHFSA-N
XLogP3.79
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 53.79
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)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 118106533) is (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is Nc1ccc(-c2ccc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c(F)n1.
What is the InChIKey of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is JAAGQFNNGTUYOB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18ClFN8O/c25-14-1-6-20(33-12-28-31-32-33)17(11-14)13-9-15-2-7-21(34(15)23(35)10-13)19-5-4-18(29-19)16-3-8-22(27)30-24(16)26/h1,3-6,8-12,21,29H,2,7H2,(H2,27,30)/t21-/m0/s1.
What are the key properties of (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
(3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 488.91 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(6-amino-2-fluoro-3-pyridinyl)-1H-pyrrol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 118106533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).