[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone

C23H24F5N7O2 — CID 130341522

About [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone (PubChem CID 130341522) has the molecular formula C23H24F5N7O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
• PubChem CID: 130341522
• Molecular Formula: C23H24F5N7O2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.19
• IUPAC Name: [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone
• SMILES: COc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2cnc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C23H24F5N7O2/c1-13-7-22(24,25)12-35(16(13)8-30-18-10-29-17(9-31-18)23(26,27)28)21(36)20-14(11-34(2)33-20)15-5-4-6-19(32-15)37-3/h4-6,9-11,13,16H,7-8,12H2,1-3H3,(H,30,31)/t13-,16?/m1/s1
• InChIKey: IKDMWVFKMRQJDX-JBZHPUCOSA-N
• XLogP: 3.90
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?

The IUPAC name of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone (CID 130341522) is [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone.

What is the SMILES notation for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?

The canonical SMILES for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone is COc1cccc(-c2cn(C)nc2C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2cnc(C(F)(F)F)cn2)n1.

What is the InChIKey of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?

The InChIKey is IKDMWVFKMRQJDX-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H24F5N7O2/c1-13-7-22(24,25)12-35(16(13)8-30-18-10-29-17(9-31-18)23(26,27)28)21(36)20-14(11-34(2)33-20)15-5-4-6-19(32-15)37-3/h4-6,9-11,13,16H,7-8,12H2,1-3H3,(H,30,31)/t13-,16?/m1/s1.

What are the key properties of [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone?

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 525.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-[4-(6-methoxy-2-pyridinyl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 130341522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).