(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one

C37H28ClF2N9O — CID 166487560

About (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one

(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 166487560) has the molecular formula C37H28ClF2N9O and a molecular weight of 688.14 g/mol. Its IUPAC name is (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one
• PubChem CID: 166487560
• Molecular Formula: C37H28ClF2N9O
• Molecular Weight: 688.14 g/mol
• Exact Mass: 687.21
• IUPAC Name: (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](c1[nH]c(-c3ccc(N(Cc4ccccc4)Cc4ccccc4)nc3F)nc1F)CC2
• InChI: InChI=1S/C37H28ClF2N9O/c38-26-11-14-30(48-22-41-45-46-48)29(19-26)25-17-27-12-15-31(49(27)33(50)18-25)34-36(40)44-37(43-34)28-13-16-32(42-35(28)39)47(20-23-7-3-1-4-8-23)21-24-9-5-2-6-10-24/h1-11,13-14,16-19,22,31H,12,15,20-21H2,(H,43,44)/t31-/m0/s1
• InChIKey: PGNFYTOIIJQURM-HKBQPEDESA-N
• XLogP: 6.95
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.14
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one?

The IUPAC name of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one (CID 166487560) is (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one.

What is the SMILES notation for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one?

The canonical SMILES for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1[C@H](c1[nH]c(-c3ccc(N(Cc4ccccc4)Cc4ccccc4)nc3F)nc1F)CC2.

What is the InChIKey of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one?

The InChIKey is PGNFYTOIIJQURM-HKBQPEDESA-N. The full InChI is InChI=1S/C37H28ClF2N9O/c38-26-11-14-30(48-22-41-45-46-48)29(19-26)25-17-27-12-15-31(49(27)33(50)18-25)34-36(40)44-37(43-34)28-13-16-32(42-35(28)39)47(20-23-7-3-1-4-8-23)21-24-9-5-2-6-10-24/h1-11,13-14,16-19,22,31H,12,15,20-21H2,(H,43,44)/t31-/m0/s1.

What are the key properties of (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one?

(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 688.14 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-3-[2-[6-(dibenzylamino)-2-fluoro-3-pyridinyl]-4-fluoro-1H-imidazol-5-yl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 166487560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).