2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
C95H73F15N32O — CID 158119132
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN1CCC(Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.N#Cc1cnc(NC2CC3CC[C@@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)CCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccccn2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H15F3N6O.C20H17F3N6.C19H18F3N7.C19H12F3N7.C15H11F3N6/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18;21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10;1-29-4-2-13(3-5-29)27-18-26-8-11(7-23)16(28-18)15-10-25-17-14(15)6-12(9-24-17)19(20,21)22;20-19(21,22)12-5-14-15(10-26-17(14)25-8-12)16-11(6-23)7-27-18(29-16)28-9-13-3-1-2-4-24-13;1-2-20-14-23-5-8(4-19)12(24-14)11-7-22-13-10(11)3-9(6-21-13)15(16,17)18/h1-2,5-6,9-11H,3-4,8H2,(H,27,28)(H,29,30,31);5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29);6,8-10,13H,2-5H2,1H3,(H,24,25)(H,26,27,28);1-5,7-8,10H,9H2,(H,25,26)(H,27,28,29);3,5-7H,2H2,1H3,(H,21,22)(H,20,23,24)/t;10?,11-,16?;;;/m.1.../s1
InChIKeyFRJSZDZWXYBWTO-KNEJAIHXSA-N
MW1963.82 g/mol
LogP19.64
Rot. Bonds17
About 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158119132) has the molecular formula C95H73F15N32O and a molecular weight of 1963.82 g/mol. Its IUPAC name is 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile |
|---|---|
| PubChem CID | 158119132 |
| Molecular Formula | C95H73F15N32O |
| Molecular Weight | 1963.82 g/mol |
| Exact Mass | 1962.64 |
| IUPAC Name | 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile |
| SMILES | CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN1CCC(Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.N#Cc1cnc(NC2CC3CC[C@@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)CCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccccn2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12 |
| InChI | InChI=1S/C22H15F3N6O.C20H17F3N6.C19H18F3N7.C19H12F3N7.C15H11F3N6/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18;21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10;1-29-4-2-13(3-5-29)27-18-26-8-11(7-23)16(28-18)15-10-25-17-14(15)6-12(9-24-17)19(20,21)22;20-19(21,22)12-5-14-15(10-26-17(14)25-8-12)16-11(6-23)7-27-18(29-16)28-9-13-3-1-2-4-24-13;1-2-20-14-23-5-8(4-19)12(24-14)11-7-22-13-10(11)3-9(6-21-13)15(16,17)18/h1-2,5-6,9-11H,3-4,8H2,(H,27,28)(H,29,30,31);5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29);6,8-10,13H,2-5H2,1H3,(H,24,25)(H,26,27,28);1-5,7-8,10H,9H2,(H,25,26)(H,27,28,29);3,5-7H,2H2,1H3,(H,21,22)(H,20,23,24)/t;10?,11-,16?;;;/m.1.../s1 |
| InChIKey | FRJSZDZWXYBWTO-KNEJAIHXSA-N |
| XLogP | 19.64 |
| TPSA | 476.76 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1963.82 |
| LogP ≤ 5 | 19.64 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158119132) is 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN1CCC(Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.N#Cc1cnc(NC2CC3CC[C@@H]2C3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)CCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccccn2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is FRJSZDZWXYBWTO-KNEJAIHXSA-N. The full InChI is InChI=1S/C22H15F3N6O.C20H17F3N6.C19H18F3N7.C19H12F3N7.C15H11F3N6/c23-22(24,25)15-6-16-17(11-28-20(16)27-10-15)19-14(7-26)9-30-21(31-19)29-8-12-1-2-18-13(5-12)3-4-32-18;21-20(22,23)13-5-14-15(9-26-18(14)25-8-13)17-12(6-24)7-27-19(29-17)28-16-4-10-1-2-11(16)3-10;1-29-4-2-13(3-5-29)27-18-26-8-11(7-23)16(28-18)15-10-25-17-14(15)6-12(9-24-17)19(20,21)22;20-19(21,22)12-5-14-15(10-26-17(14)25-8-12)16-11(6-23)7-27-18(29-16)28-9-13-3-1-2-4-24-13;1-2-20-14-23-5-8(4-19)12(24-14)11-7-22-13-10(11)3-9(6-21-13)15(16,17)18/h1-2,5-6,9-11H,3-4,8H2,(H,27,28)(H,29,30,31);5,7-11,16H,1-4H2,(H,25,26)(H,27,28,29);6,8-10,13H,2-5H2,1H3,(H,24,25)(H,26,27,28);1-5,7-8,10H,9H2,(H,25,26)(H,27,28,29);3,5-7H,2H2,1H3,(H,21,22)(H,20,23,24)/t;10?,11-,16?;;;/m.1.../s1.
What are the key properties of 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1963.82 g/mol, XLogP of 19.64, 17 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158119132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158119132 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.