[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C61H63ClF7N21O4 — CID 157092228

About [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone

[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 157092228) has the molecular formula C61H63ClF7N21O4 and a molecular weight of 1322.76 g/mol. Its IUPAC name is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 157092228
• Molecular Formula: C61H63ClF7N21O4
• Molecular Weight: 1322.76 g/mol
• Exact Mass: 1321.49
• IUPAC Name: [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
• SMILES: COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c1.C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1
• InChI: InChI=1S/C21H22F3N7O2.C20H22ClN7O.C20H19F4N7O/c1-13-17(29-20-25-11-14(12-26-20)21(22,23)24)4-3-9-30(13)19(32)16-10-15(33-2)5-6-18(16)31-27-7-8-28-31;1-13-5-6-16(18(10-13)28-24-7-8-25-28)19(29)27-9-3-4-17(14(27)2)26-20-22-11-15(21)12-23-20;1-12-15(29-18-11-25-17(10-26-18)20(22,23)24)3-2-8-30(12)19(32)14-9-13(21)4-5-16(14)31-27-6-7-28-31/h5-8,10-13,17H,3-4,9H2,1-2H3,(H,25,26,29);5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,22,23,26);4-7,9-12,15H,2-3,8H2,1H3,(H,26,29)/t13-,17+;14-,17+;12-,15+/m000/s1
• InChIKey: AEUHPRXZQPNRKZ-WKUKSXIISA-N
• XLogP: 9.63
• TPSA: 275.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.76
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 157092228) is [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Nc3ncc(C(F)(F)F)cn3)[C@@H]2C)c1.C[C@H]1[C@H](Nc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1cc(F)ccc1-n1nccn1.Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)cn3)[C@@H]2C)c(-n2nccn2)c1.

What is the InChIKey of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is AEUHPRXZQPNRKZ-WKUKSXIISA-N. The full InChI is InChI=1S/C21H22F3N7O2.C20H22ClN7O.C20H19F4N7O/c1-13-17(29-20-25-11-14(12-26-20)21(22,23)24)4-3-9-30(13)19(32)16-10-15(33-2)5-6-18(16)31-27-7-8-28-31;1-13-5-6-16(18(10-13)28-24-7-8-25-28)19(29)27-9-3-4-17(14(27)2)26-20-22-11-15(21)12-23-20;1-12-15(29-18-11-25-17(10-26-18)20(22,23)24)3-2-8-30(12)19(32)14-9-13(21)4-5-16(14)31-27-6-7-28-31/h5-8,10-13,17H,3-4,9H2,1-2H3,(H,25,26,29);5-8,10-12,14,17H,3-4,9H2,1-2H3,(H,22,23,26);4-7,9-12,15H,2-3,8H2,1H3,(H,26,29)/t13-,17+;14-,17+;12-,15+/m000/s1.

What are the key properties of [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone?

[(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 1322.76 g/mol, XLogP of 9.63, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-[(5-chloropyrimidin-2-yl)amino]-2-methylpiperidin-1-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone;[5-methoxy-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 157092228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).