1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one

C20H23ClF2N4O — CID 134293641

About 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 134293641) has the molecular formula C20H23ClF2N4O and a molecular weight of 408.88 g/mol. Its IUPAC name is 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 134293641
• Molecular Formula: C20H23ClF2N4O
• Molecular Weight: 408.88 g/mol
• Exact Mass: 408.15
• IUPAC Name: 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: CC(C)(C)CC(=O)N1CC(c2cc(Cl)nc(Nc3cc(C(F)F)ccn3)c2)C1
• InChI: InChI=1S/C20H23ClF2N4O/c1-20(2,3)9-18(28)27-10-14(11-27)13-6-15(21)25-17(8-13)26-16-7-12(19(22)23)4-5-24-16/h4-8,14,19H,9-11H2,1-3H3,(H,24,25,26)
• InChIKey: JOUNQZWZSWIEFB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.88
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one (CID 134293641) is 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(c2cc(Cl)nc(Nc3cc(C(F)F)ccn3)c2)C1.

What is the InChIKey of 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is JOUNQZWZSWIEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-20(2,3)9-18(28)27-10-14(11-27)13-6-15(21)25-17(8-13)26-16-7-12(19(22)23)4-5-24-16/h4-8,14,19H,9-11H2,1-3H3,(H,24,25,26).

What are the key properties of 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one?

1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 408.88 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-chloro-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]azetidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 134293641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).