1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

C27H39F2N5O2 — CID 77329055

About 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine

1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (PubChem CID 77329055) has the molecular formula C27H39F2N5O2 and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
• PubChem CID: 77329055
• Molecular Formula: C27H39F2N5O2
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.31
• IUPAC Name: 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine
• SMILES: COCC(C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CCOCC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C27H39F2N5O2/c1-18(16-35-3)33-20-4-6-21(7-5-20)34-25-13-22(23(28)15-30-25)19-12-24(26(29)31-14-19)32-17-27(2)8-10-36-11-9-27/h12-15,18,20-21,32-33H,4-11,16-17H2,1-3H3,(H,30,34)
• InChIKey: GCWMFYQVILOPAU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 80.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The IUPAC name of 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine (CID 77329055) is 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine.

What is the SMILES notation for 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The canonical SMILES for 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is COCC(C)NC1CCC(Nc2cc(-c3cnc(F)c(NCC4(C)CCOCC4)c3)c(F)cn2)CC1.

What is the InChIKey of 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

The InChIKey is GCWMFYQVILOPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F2N5O2/c1-18(16-35-3)33-20-4-6-21(7-5-20)34-25-13-22(23(28)15-30-25)19-12-24(26(29)31-14-19)32-17-27(2)8-10-36-11-9-27/h12-15,18,20-21,32-33H,4-11,16-17H2,1-3H3,(H,30,34).

What are the key properties of 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine?

1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 503.64 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-fluoro-4-[6-fluoro-5-[(4-methyloxan-4-yl)methylamino]-3-pyridinyl]-2-pyridinyl]-4-N-(1-methoxypropan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 77329055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).