2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine

C23H26ClFN4O — CID 140890170

About 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine

2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine (PubChem CID 140890170) has the molecular formula C23H26ClFN4O and a molecular weight of 428.94 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine
• PubChem CID: 140890170
• Molecular Formula: C23H26ClFN4O
• Molecular Weight: 428.94 g/mol
• Exact Mass: 428.18
• IUPAC Name: 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine
• SMILES: CC(C)ONCc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
• InChI: InChI=1S/C23H26ClFN4O/c1-14(2)19-13-27-22(18-9-17(24)5-6-20(18)25)10-23(19)29-21-7-8-26-11-16(21)12-28-30-15(3)4/h5-11,13-15,28H,12H2,1-4H3,(H,26,27,29)
• InChIKey: ILYSLEVHMHUSIL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.94
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine?

The IUPAC name of 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine (CID 140890170) is 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine.

What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine?

The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine is CC(C)ONCc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)C.

What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine?

The InChIKey is ILYSLEVHMHUSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O/c1-14(2)19-13-27-22(18-9-17(24)5-6-20(18)25)10-23(19)29-21-7-8-26-11-16(21)12-28-30-15(3)4/h5-11,13-15,28H,12H2,1-4H3,(H,26,27,29).

What are the key properties of 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine?

2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine has a molecular weight of 428.94 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine is sourced from PubChem (CID 140890170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).