[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone

C106H112F9N21O6 — CID 167659374

About [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone (PubChem CID 167659374) has the molecular formula C106H112F9N21O6 and a molecular weight of 1947.18 g/mol. Its IUPAC name is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
• PubChem CID: 167659374
• Molecular Formula: C106H112F9N21O6
• Molecular Weight: 1947.18 g/mol
• Exact Mass: 1945.90
• IUPAC Name: [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone
• SMILES: CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nc3ccccn23)[C@@H]1CNc1ccc(C(F)(F)F)cn1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3c2COCC3)[C@@H]1CNc1ccc(C(F)(F)F)cn1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3ccccc23)[C@@H]1CNc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/2C27H26F3N5O.C26H28F3N5O2.C26H32N6O2/c1-18-8-7-14-34(22(18)17-32-23-13-12-20(16-31-23)27(28,29)30)26(36)24-21-11-5-6-15-35(21)33-25(24)19-9-3-2-4-10-19;1-18-8-7-15-34(21(18)17-32-22-13-12-20(16-31-22)27(28,29)30)26(36)25-24(19-9-3-2-4-10-19)33-23-11-5-6-14-35(23)25;1-17-6-5-11-33(20(17)15-31-22-10-9-19(14-30-22)26(27,28)29)25(35)23-21-16-36-13-12-34(21)32-24(23)18-7-3-2-4-8-18;1-3-19-14-27-26(28-15-19)29-16-21-18(2)8-7-11-31(21)25(33)23-22-17-34-13-12-32(22)30-24(23)20-9-5-4-6-10-20/h2-6,9-13,15-16,18,22H,7-8,14,17H2,1H3,(H,31,32);2-6,9-14,16,18,21H,7-8,15,17H2,1H3,(H,31,32);2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,30,31);4-6,9-10,14-15,18,21H,3,7-8,11-13,16-17H2,1-2H3,(H,27,28,29)/t18-,22-;18-,21-;17-,20-;18-,21-/m1111/s1
• InChIKey: RSQQITWKUVJAFQ-HHLTVUADSA-N
• XLogP: 20.17
• TPSA: 282.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1947.18
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?

The IUPAC name of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone (CID 167659374) is [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone.

What is the SMILES notation for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?

The canonical SMILES for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone is CCc1cnc(NC[C@@H]2[C@H](C)CCCN2C(=O)c2c(-c3ccccc3)nn3c2COCC3)nc1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nc3ccccn23)[C@@H]1CNc1ccc(C(F)(F)F)cn1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3c2COCC3)[C@@H]1CNc1ccc(C(F)(F)F)cn1.C[C@@H]1CCCN(C(=O)c2c(-c3ccccc3)nn3ccccc23)[C@@H]1CNc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?

The InChIKey is RSQQITWKUVJAFQ-HHLTVUADSA-N. The full InChI is InChI=1S/2C27H26F3N5O.C26H28F3N5O2.C26H32N6O2/c1-18-8-7-14-34(22(18)17-32-23-13-12-20(16-31-23)27(28,29)30)26(36)24-21-11-5-6-15-35(21)33-25(24)19-9-3-2-4-10-19;1-18-8-7-15-34(21(18)17-32-22-13-12-20(16-31-22)27(28,29)30)26(36)25-24(19-9-3-2-4-10-19)33-23-11-5-6-14-35(23)25;1-17-6-5-11-33(20(17)15-31-22-10-9-19(14-30-22)26(27,28)29)25(35)23-21-16-36-13-12-34(21)32-24(23)18-7-3-2-4-8-18;1-3-19-14-27-26(28-15-19)29-16-21-18(2)8-7-11-31(21)25(33)23-22-17-34-13-12-32(22)30-24(23)20-9-5-4-6-10-20/h2-6,9-13,15-16,18,22H,7-8,14,17H2,1H3,(H,31,32);2-6,9-14,16,18,21H,7-8,15,17H2,1H3,(H,31,32);2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,30,31);4-6,9-10,14-15,18,21H,3,7-8,11-13,16-17H2,1-2H3,(H,27,28,29)/t18-,22-;18-,21-;17-,20-;18-,21-/m1111/s1.

What are the key properties of [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone?

[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone has a molecular weight of 1947.18 g/mol, XLogP of 20.17, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylimidazo[1,2-a]pyridin-3-yl)methanone;[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone is sourced from PubChem (CID 167659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).