1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one

C18H16Cl2F3N5O — CID 158784670

About 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one

1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one (PubChem CID 158784670) has the molecular formula C18H16Cl2F3N5O and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one.

Molecular Properties

• Compound Name: 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one
• PubChem CID: 158784670
• Molecular Formula: C18H16Cl2F3N5O
• Molecular Weight: 446.26 g/mol
• Exact Mass: 445.07
• IUPAC Name: 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one
• SMILES: Cc1nn(C)c2nc(N(C)CC(=O)Cc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C18H16Cl2F3N5O/c1-9-16-12(18(21,22)23)7-15(25-17(16)28(3)26-9)27(2)8-11(29)4-10-5-13(19)24-14(20)6-10/h5-7H,4,8H2,1-3H3
• InChIKey: DJMJHEKAMVLORG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.26
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one?

The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one (CID 158784670) is 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one.

What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one?

The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one is Cc1nn(C)c2nc(N(C)CC(=O)Cc3cc(Cl)nc(Cl)c3)cc(C(F)(F)F)c12.

What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one?

The InChIKey is DJMJHEKAMVLORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3N5O/c1-9-16-12(18(21,22)23)7-15(25-17(16)28(3)26-9)27(2)8-11(29)4-10-5-13(19)24-14(20)6-10/h5-7H,4,8H2,1-3H3.

What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one?

1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one has a molecular weight of 446.26 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]-methylamino]propan-2-one is sourced from PubChem (CID 158784670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).