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

C22H20F7N7O — CID 130298534

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

[(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone (PubChem CID 130298534) has the molecular formula C22H20F7N7O and a molecular weight of 531.44 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
• PubChem CID: 130298534
• Molecular Formula: C22H20F7N7O
• Molecular Weight: 531.44 g/mol
• Exact Mass: 531.16
• IUPAC Name: [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(F)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cc1F
• InChI: InChI=1S/C22H20F7N7O/c1-11-4-21(25,26)10-36(16(11)8-33-19-15(24)3-12(5-30-19)22(27,28)29)20(37)17-14(9-35(2)34-17)18-31-6-13(23)7-32-18/h3,5-7,9,11,16H,4,8,10H2,1-2H3,(H,30,33)/t11-,16-/m1/s1
• InChIKey: CIFNAVJKLUBXLW-BDJLRTHQSA-N
• XLogP: 4.17
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone (CID 130298534) is [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone.

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

The canonical SMILES for [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncc(F)cn2)[C@@H]1CNc1ncc(C(F)(F)F)cc1F.

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

The InChIKey is CIFNAVJKLUBXLW-BDJLRTHQSA-N. The full InChI is InChI=1S/C22H20F7N7O/c1-11-4-21(25,26)10-36(16(11)8-33-19-15(24)3-12(5-30-19)22(27,28)29)20(37)17-14(9-35(2)34-17)18-31-6-13(23)7-32-18/h3,5-7,9,11,16H,4,8,10H2,1-2H3,(H,30,33)/t11-,16-/m1/s1.

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

[(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone has a molecular weight of 531.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-methylpiperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 130298534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).