tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C29H35FN8O3 — CID 121249341

About tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 121249341) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 121249341
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncnc(-c4ccc(O[C@H]5CCCC[C@H]5F)c(C#N)c4)n3)cn2)CC1
• InChI: InChI=1S/C29H35FN8O3/c1-29(2,3)41-28(39)37-12-10-22(11-13-37)38-17-21(16-34-38)35-27-33-18-32-26(36-27)19-8-9-24(20(14-19)15-31)40-25-7-5-4-6-23(25)30/h8-9,14,16-18,22-23,25H,4-7,10-13H2,1-3H3,(H,32,33,35,36)/t23-,25+/m1/s1
• InChIKey: OYJGTCLTGADOJX-NOZRDPDXSA-N
• XLogP: 5.58
• TPSA: 131.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 121249341) is tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncnc(-c4ccc(O[C@H]5CCCC[C@H]5F)c(C#N)c4)n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is OYJGTCLTGADOJX-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-29(2,3)41-28(39)37-12-10-22(11-13-37)38-17-21(16-34-38)35-27-33-18-32-26(36-27)19-8-9-24(20(14-19)15-31)40-25-7-5-4-6-23(25)30/h8-9,14,16-18,22-23,25H,4-7,10-13H2,1-3H3,(H,32,33,35,36)/t23-,25+/m1/s1.

What are the key properties of tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121249341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).