2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine

C59H61F8N9O5 — CID 167572668

About 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine

2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine (PubChem CID 167572668) has the molecular formula C59H61F8N9O5 and a molecular weight of 1128.18 g/mol. Its IUPAC name is 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine
• PubChem CID: 167572668
• Molecular Formula: C59H61F8N9O5
• Molecular Weight: 1128.18 g/mol
• Exact Mass: 1127.47
• IUPAC Name: 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine
• SMILES: C[C@H]1CN(c2ccc(CN)cc2F)CCN1c1ccc(OC(F)(F)F)cc1.Cc1ccc2nc(C)c(C(=O)CCc3ccc(N4CCN(c5ccc(OC(F)(F)F)cc5)[C@@H](C)C4)c(F)c3)n2c1.Cc1ccc2nc(C)c(C(=O)O)n2c1
• InChI: InChI=1S/C30H30F4N4O2.C19H21F4N3O.C10H10N2O2/c1-19-4-13-28-35-21(3)29(38(28)17-19)27(39)12-6-22-5-11-26(25(31)16-22)36-14-15-37(20(2)18-36)23-7-9-24(10-8-23)40-30(32,33)34;1-13-12-25(18-7-2-14(11-24)10-17(18)20)8-9-26(13)15-3-5-16(6-4-15)27-19(21,22)23;1-6-3-4-8-11-7(2)9(10(13)14)12(8)5-6/h4-5,7-11,13,16-17,20H,6,12,14-15,18H2,1-3H3;2-7,10,13H,8-9,11-12,24H2,1H3;3-5H,1-2H3,(H,13,14)/t20-;13-;/m00./s1
• InChIKey: GCQQNOGAGAHXCQ-STSLMOMBSA-N
• XLogP: 12.07
• TPSA: 146.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.18
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine?

The IUPAC name of 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine (CID 167572668) is 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine.

What is the SMILES notation for 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine?

The canonical SMILES for 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine is C[C@H]1CN(c2ccc(CN)cc2F)CCN1c1ccc(OC(F)(F)F)cc1.Cc1ccc2nc(C)c(C(=O)CCc3ccc(N4CCN(c5ccc(OC(F)(F)F)cc5)[C@@H](C)C4)c(F)c3)n2c1.Cc1ccc2nc(C)c(C(=O)O)n2c1.

What is the InChIKey of 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine?

The InChIKey is GCQQNOGAGAHXCQ-STSLMOMBSA-N. The full InChI is InChI=1S/C30H30F4N4O2.C19H21F4N3O.C10H10N2O2/c1-19-4-13-28-35-21(3)29(38(28)17-19)27(39)12-6-22-5-11-26(25(31)16-22)36-14-15-37(20(2)18-36)23-7-9-24(10-8-23)40-30(32,33)34;1-13-12-25(18-7-2-14(11-24)10-17(18)20)8-9-26(13)15-3-5-16(6-4-15)27-19(21,22)23;1-6-3-4-8-11-7(2)9(10(13)14)12(8)5-6/h4-5,7-11,13,16-17,20H,6,12,14-15,18H2,1-3H3;2-7,10,13H,8-9,11-12,24H2,1H3;3-5H,1-2H3,(H,13,14)/t20-;13-;/m00./s1.

What are the key properties of 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine?

2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine has a molecular weight of 1128.18 g/mol, XLogP of 12.07, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,6-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]propan-1-one;[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methanamine is sourced from PubChem (CID 167572668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).