(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate

C20H22F2N6O2 — CID 121415380

About (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate

(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 121415380) has the molecular formula C20H22F2N6O2 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
• PubChem CID: 121415380
• Molecular Formula: C20H22F2N6O2
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.18
• IUPAC Name: (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(COC(=O)N2CC[C@H](CNc3nccn4cnnc34)[C@H](F)C2)cc1F
• InChI: InChI=1S/C20H22F2N6O2/c1-13-2-3-14(8-16(13)21)11-30-20(29)27-6-4-15(17(22)10-27)9-24-18-19-26-25-12-28(19)7-5-23-18/h2-3,5,7-8,12,15,17H,4,6,9-11H2,1H3,(H,23,24)/t15-,17-/m1/s1
• InChIKey: UCBSLLCEGJOHFY-NVXWUHKLSA-N
• XLogP: 2.98
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate?

The IUPAC name of (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate (CID 121415380) is (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate.

What is the SMILES notation for (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate?

The canonical SMILES for (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CNc3nccn4cnnc34)[C@H](F)C2)cc1F.

What is the InChIKey of (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate?

The InChIKey is UCBSLLCEGJOHFY-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H22F2N6O2/c1-13-2-3-14(8-16(13)21)11-30-20(29)27-6-4-15(17(22)10-27)9-24-18-19-26-25-12-28(19)7-5-23-18/h2-3,5,7-8,12,15,17H,4,6,9-11H2,1H3,(H,23,24)/t15-,17-/m1/s1.

What are the key properties of (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate?

(3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121415380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).