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

C27H25ClFN7O — CID 169058616

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

(3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169058616) has the molecular formula C27H25ClFN7O and a molecular weight of 518.00 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 169058616
• Molecular Formula: C27H25ClFN7O
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.18
• IUPAC Name: (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: CN(C)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnc5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
• InChI: InChI=1S/C27H25ClFN7O/c1-34(2)21-6-4-3-5-18(21)20-13-30-27(33-20)23-9-7-17-11-16(12-24(37)36(17)23)25-22(35-14-31-32-15-35)10-8-19(28)26(25)29/h3-6,8,10,12-15,17,23H,7,9,11H2,1-2H3,(H,30,33)/t17?,23-/m0/s1
• InChIKey: IBIFZHZORLGVTQ-VXLWULRPSA-N
• XLogP: 5.04
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169058616) is (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CN(C)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnc5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.

What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is IBIFZHZORLGVTQ-VXLWULRPSA-N. The full InChI is InChI=1S/C27H25ClFN7O/c1-34(2)21-6-4-3-5-18(21)20-13-30-27(33-20)23-9-7-17-11-16(12-24(37)36(17)23)25-22(35-14-31-32-15-35)10-8-19(28)26(25)29/h3-6,8,10,12-15,17,23H,7,9,11H2,1-2H3,(H,30,33)/t17?,23-/m0/s1.

What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 518.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[3-chloro-2-fluoro-6-(1,2,4-triazol-4-yl)phenyl]-3-[5-[2-(dimethylamino)phenyl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169058616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).