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

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).