4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

C24H30Cl2F3N5O3 — CID 87944970

About 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 87944970) has the molecular formula C24H30Cl2F3N5O3 and a molecular weight of 564.44 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 87944970
• Molecular Formula: C24H30Cl2F3N5O3
• Molecular Weight: 564.44 g/mol
• Exact Mass: 563.17
• IUPAC Name: 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: NC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29Cl2N5O.C2HF3O2/c23-20-13-27-21(29-16-3-1-15(25)2-4-16)10-18(20)19-9-17(12-28-22(19)24)26-11-14-5-7-30-8-6-14;3-2(4,5)1(6)7/h9-10,12-16,26H,1-8,11,25H2,(H,27,29);(H,6,7)
• InChIKey: WJDAAHXDORTFSN-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 122.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 87944970) is 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is NC1CCC(Nc2cc(-c3cc(NCC4CCOCC4)cnc3Cl)c(Cl)cn2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WJDAAHXDORTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O.C2HF3O2/c23-20-13-27-21(29-16-3-1-15(25)2-4-16)10-18(20)19-9-17(12-28-22(19)24)26-11-14-5-7-30-8-6-14;3-2(4,5)1(6)7/h9-10,12-16,26H,1-8,11,25H2,(H,27,29);(H,6,7).

What are the key properties of 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?

4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 564.44 g/mol, XLogP of 5.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87944970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).