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

C26H33F2N5O — CID 158723798

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

1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 158723798) has the molecular formula C26H33F2N5O and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 158723798
• Molecular Formula: C26H33F2N5O
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.27
• IUPAC Name: 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• SMILES: COC[C@H](C)NC1CCC(Cc2cc(-c3cnc(F)c(NCC4(C#N)CC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C26H33F2N5O/c1-17(14-34-2)33-20-5-3-18(4-6-20)9-21-11-22(23(27)13-30-21)19-10-24(25(28)31-12-19)32-16-26(15-29)7-8-26/h10-13,17-18,20,32-33H,3-9,14,16H2,1-2H3/t17-,18?,20?/m0/s1
• InChIKey: IKFYHFVJHJQCBL-ZJRDLVKKSA-N
• XLogP: 4.86
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (CID 158723798) is 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is COC[C@H](C)NC1CCC(Cc2cc(-c3cnc(F)c(NCC4(C#N)CC4)c3)c(F)cn2)CC1.

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

The InChIKey is IKFYHFVJHJQCBL-ZJRDLVKKSA-N. The full InChI is InChI=1S/C26H33F2N5O/c1-17(14-34-2)33-20-5-3-18(4-6-20)9-21-11-22(23(27)13-30-21)19-10-24(25(28)31-12-19)32-16-26(15-29)7-8-26/h10-13,17-18,20,32-33H,3-9,14,16H2,1-2H3/t17-,18?,20?/m0/s1.

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

1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 469.58 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[2-fluoro-5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158723798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).