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

C22H21F6N7O — CID 166648369

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

[(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 166648369) has the molecular formula C22H21F6N7O and a molecular weight of 513.45 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 166648369
• Molecular Formula: C22H21F6N7O
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.17
• IUPAC Name: [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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)C1CNc1cc(F)c(C(F)(F)F)cn1
• InChI: InChI=1S/C22H21F6N7O/c1-12-7-21(24,25)11-35(16(12)9-32-17-6-15(23)14(8-31-17)22(26,27)28)20(36)18-13(10-34(2)33-18)19-29-4-3-5-30-19/h3-6,8,10,12,16H,7,9,11H2,1-2H3,(H,31,32)/t12-,16?/m1/s1
• InChIKey: JTTRKKAILITMIA-ZGTOLYCTSA-N
• XLogP: 4.03
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 166648369) is [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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)C1CNc1cc(F)c(C(F)(F)F)cn1.

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

The InChIKey is JTTRKKAILITMIA-ZGTOLYCTSA-N. The full InChI is InChI=1S/C22H21F6N7O/c1-12-7-21(24,25)11-35(16(12)9-32-17-6-15(23)14(8-31-17)22(26,27)28)20(36)18-13(10-34(2)33-18)19-29-4-3-5-30-19/h3-6,8,10,12,16H,7,9,11H2,1-2H3,(H,31,32)/t12-,16?/m1/s1.

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

[(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 513.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-2-[[[4-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 166648369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).