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

C28H38FN5O2 — CID 159701830

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

4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 159701830) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 159701830
• Molecular Formula: C28H38FN5O2
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.30
• IUPAC Name: 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: COC[C@@H](C)NC1CCC(Cc2cc(-c3cncc(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C28H38FN5O2/c1-20(17-35-2)34-23-5-3-21(4-6-23)11-24-13-26(27(29)16-32-24)22-12-25(15-31-14-22)33-19-28(18-30)7-9-36-10-8-28/h12-16,20-21,23,33-34H,3-11,17,19H2,1-2H3/t20-,21?,23?/m1/s1
• InChIKey: MXSHHOPZSMFDEV-HVIUMASTSA-N
• XLogP: 4.74
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 159701830) is 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile.

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

The canonical SMILES for 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is COC[C@@H](C)NC1CCC(Cc2cc(-c3cncc(NCC4(C#N)CCOCC4)c3)c(F)cn2)CC1.

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

The InChIKey is MXSHHOPZSMFDEV-HVIUMASTSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-20(17-35-2)34-23-5-3-21(4-6-23)11-24-13-26(27(29)16-32-24)22-12-25(15-31-14-22)33-19-28(18-30)7-9-36-10-8-28/h12-16,20-21,23,33-34H,3-11,17,19H2,1-2H3/t20-,21?,23?/m1/s1.

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

4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 495.64 g/mol, XLogP of 4.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[5-fluoro-2-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 159701830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).