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

C26H34FN5O — CID 158695682

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

1-[[[5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 158695682) has the molecular formula C26H34FN5O and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[[[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-[[[5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 158695682
• Molecular Formula: C26H34FN5O
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.27
• IUPAC Name: 1-[[[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(-c3cncc(NCC4(C#N)CC4)c3)c(F)cn2)CC1
• InChI: InChI=1S/C26H34FN5O/c1-18(15-33-2)32-21-5-3-19(4-6-21)9-22-11-24(25(27)14-30-22)20-10-23(13-29-12-20)31-17-26(16-28)7-8-26/h10-14,18-19,21,31-32H,3-9,15,17H2,1-2H3/t18-,19?,21?/m0/s1
• InChIKey: IGXKCNBPFHKGMR-JSOIOWGOSA-N
• XLogP: 4.72
• TPSA: 82.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[[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-[[[5-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-3-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile (CID 158695682) is 1-[[[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-[[[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-[[[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(-c3cncc(NCC4(C#N)CC4)c3)c(F)cn2)CC1.

What is the InChIKey of 1-[[[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 IGXKCNBPFHKGMR-JSOIOWGOSA-N. The full InChI is InChI=1S/C26H34FN5O/c1-18(15-33-2)32-21-5-3-19(4-6-21)9-22-11-24(25(27)14-30-22)20-10-23(13-29-12-20)31-17-26(16-28)7-8-26/h10-14,18-19,21,31-32H,3-9,15,17H2,1-2H3/t18-,19?,21?/m0/s1.

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

1-[[[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 451.59 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[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 158695682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).