5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile

C25H27FN6O2 — CID 174033646

About 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile

5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile (PubChem CID 174033646) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
• PubChem CID: 174033646
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
• SMILES: CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnc(C#N)c(OC)c4)cc3O)nn2)C1
• InChI: InChI=1S/C25H27FN6O2/c1-4-15-5-8-19(26)21(9-15)32(2)24-14-29-25(31-30-24)18-7-6-16(10-22(18)33)17-11-23(34-3)20(12-27)28-13-17/h6-7,10-11,13-15,19,21,33H,4-5,8-9H2,1-3H3/t15-,19+,21-/m1/s1
• InChIKey: NDQZXQAXHXAOBY-MFMILTCTSA-N
• XLogP: 4.54
• TPSA: 108.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?

The IUPAC name of 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile (CID 174033646) is 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile is CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnc(C#N)c(OC)c4)cc3O)nn2)C1.

What is the InChIKey of 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?

The InChIKey is NDQZXQAXHXAOBY-MFMILTCTSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-4-15-5-8-19(26)21(9-15)32(2)24-14-29-25(31-30-24)18-7-6-16(10-22(18)33)17-11-23(34-3)20(12-27)28-13-17/h6-7,10-11,13-15,19,21,33H,4-5,8-9H2,1-3H3/t15-,19+,21-/m1/s1.

What are the key properties of 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile?

5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile is sourced from PubChem (CID 174033646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).