4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile

C28H37F2N5O2 — CID 159535805

About 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 159535805) has the molecular formula C28H37F2N5O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 159535805
• Molecular Formula: C28H37F2N5O2
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: COC[C@H](C)NC1CCC(Cc2cc(-c3cnc(F)c(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C28H37F2N5O2/c1-19(16-36-2)35-22-5-3-20(4-6-22)11-23-13-24(25(29)15-32-23)21-12-26(27(30)33-14-21)34-18-28(17-31)7-9-37-10-8-28/h12-15,19-20,22,34-35H,3-11,16,18H2,1-2H3/t19-,20?,22?/m0/s1
• InChIKey: MDOKSOJHFVAWGC-YMISUZCDSA-N
• XLogP: 4.88
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
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-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 159535805) is 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is COC[C@H](C)NC1CCC(Cc2cc(-c3cnc(F)c(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1.

What is the InChIKey of 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is MDOKSOJHFVAWGC-YMISUZCDSA-N. The full InChI is InChI=1S/C28H37F2N5O2/c1-19(16-36-2)35-22-5-3-20(4-6-22)11-23-13-24(25(29)15-32-23)21-12-26(27(30)33-14-21)34-18-28(17-31)7-9-37-10-8-28/h12-15,19-20,22,34-35H,3-11,16,18H2,1-2H3/t19-,20?,22?/m0/s1.

What are the key properties of 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 513.63 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 159535805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).