2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

C63H75F2N21O3 — CID 160665243

About 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 160665243) has the molecular formula C63H75F2N21O3 and a molecular weight of 1212.43 g/mol. Its IUPAC name is 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
• PubChem CID: 160665243
• Molecular Formula: C63H75F2N21O3
• Molecular Weight: 1212.43 g/mol
• Exact Mass: 1211.63
• IUPAC Name: 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
• SMILES: CN(C)CC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CN(c1ncc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC3CCC(F)(F)C3)C2)nn1
• InChI: InChI=1S/C23H29N7O.C21H23F2N7O.C19H23N7O/c1-22-7-8-23(2,28-22)11-17(10-22)30(4)21-24-13-19(26-27-21)18-6-5-15(9-20(18)31)16-12-25-29(3)14-16;22-21(23)5-3-15(8-21)27-16-4-6-30(12-16)20-24-11-18(28-29-20)17-2-1-13(7-19(17)31)14-9-25-26-10-14;1-25(2)11-13-5-6-26(12-13)19-20-10-17(23-24-19)16-4-3-14(7-18(16)27)15-8-21-22-9-15/h5-6,9,12-14,17,28,31H,7-8,10-11H2,1-4H3;1-2,7,9-11,15-16,27,31H,3-6,8,12H2,(H,25,26);3-4,7-10,13,27H,5-6,11-12H2,1-2H3,(H,21,22)/t17?,22-,23+
• InChIKey: RMEZPQNHZSHOHZ-YLMAQKLDSA-N
• XLogP: 8.16
• TPSA: 288.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1212.43
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?

The IUPAC name of 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 160665243) is 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

What is the SMILES notation for 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?

The canonical SMILES for 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(C)CC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.CN(c1ncc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(NC3CCC(F)(F)C3)C2)nn1.

What is the InChIKey of 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?

The InChIKey is RMEZPQNHZSHOHZ-YLMAQKLDSA-N. The full InChI is InChI=1S/C23H29N7O.C21H23F2N7O.C19H23N7O/c1-22-7-8-23(2,28-22)11-17(10-22)30(4)21-24-13-19(26-27-21)18-6-5-15(9-20(18)31)16-12-25-29(3)14-16;22-21(23)5-3-15(8-21)27-16-4-6-30(12-16)20-24-11-18(28-29-20)17-2-1-13(7-19(17)31)14-9-25-26-10-14;1-25(2)11-13-5-6-26(12-13)19-20-10-17(23-24-19)16-4-3-14(7-18(16)27)15-8-21-22-9-15/h5-6,9,12-14,17,28,31H,7-8,10-11H2,1-4H3;1-2,7,9-11,15-16,27,31H,3-6,8,12H2,(H,25,26);3-4,7-10,13,27H,5-6,11-12H2,1-2H3,(H,21,22)/t17?,22-,23+;;.

What are the key properties of 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?

2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 1212.43 g/mol, XLogP of 8.16, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(3,3-difluorocyclopentyl)amino]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 160665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).