7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

C23H24F3N5O3S — CID 169123527

About 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile

7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (PubChem CID 169123527) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
• PubChem CID: 169123527
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile
• SMILES: COc1cc(OC(F)(F)F)ccc1N[C@H]1CCN(c2c(C#N)c(=O)n(C)c3sc(C)nc23)C[C@H]1C
• InChI: InChI=1S/C23H24F3N5O3S/c1-12-11-31(20-15(10-27)21(32)30(3)22-19(20)28-13(2)35-22)8-7-16(12)29-17-6-5-14(9-18(17)33-4)34-23(24,25)26/h5-6,9,12,16,29H,7-8,11H2,1-4H3/t12-,16+/m1/s1
• InChIKey: RVJXEKDMJLIEOB-WBMJQRKESA-N
• XLogP: 4.41
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?

The IUPAC name of 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile (CID 169123527) is 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile.

What is the SMILES notation for 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?

The canonical SMILES for 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is COc1cc(OC(F)(F)F)ccc1N[C@H]1CCN(c2c(C#N)c(=O)n(C)c3sc(C)nc23)C[C@H]1C.

What is the InChIKey of 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?

The InChIKey is RVJXEKDMJLIEOB-WBMJQRKESA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-12-11-31(20-15(10-27)21(32)30(3)22-19(20)28-13(2)35-22)8-7-16(12)29-17-6-5-14(9-18(17)33-4)34-23(24,25)26/h5-6,9,12,16,29H,7-8,11H2,1-4H3/t12-,16+/m1/s1.

What are the key properties of 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile?

7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile has a molecular weight of 507.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-3-methylpiperidin-1-yl]-2,4-dimethyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carbonitrile is sourced from PubChem (CID 169123527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).