[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C20H21ClF2N8O — CID 130298645

About [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130298645) has the molecular formula C20H21ClF2N8O and a molecular weight of 462.89 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 130298645
• Molecular Formula: C20H21ClF2N8O
• Molecular Weight: 462.89 g/mol
• Exact Mass: 462.15
• IUPAC Name: [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ncc(Cl)cn1
• InChI: InChI=1S/C20H21ClF2N8O/c1-12-6-20(22,23)11-31(15(12)9-28-19-26-7-13(21)8-27-19)18(32)16-14(10-30(2)29-16)17-24-4-3-5-25-17/h3-5,7-8,10,12,15H,6,9,11H2,1-2H3,(H,26,27,28)/t12-,15-/m1/s1
• InChIKey: ZJHJLQJTWSKFKU-IUODEOHRSA-N
• XLogP: 2.92
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.89
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The IUPAC name of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130298645) is [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1CNc1ncc(Cl)cn1.

What is the InChIKey of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The InChIKey is ZJHJLQJTWSKFKU-IUODEOHRSA-N. The full InChI is InChI=1S/C20H21ClF2N8O/c1-12-6-20(22,23)11-31(15(12)9-28-19-26-7-13(21)8-27-19)18(32)16-14(10-30(2)29-16)17-24-4-3-5-25-17/h3-5,7-8,10,12,15H,6,9,11H2,1-2H3,(H,26,27,28)/t12-,15-/m1/s1.

What are the key properties of [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

[(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 462.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130298645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).