2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C115H103F15N36O6S — CID 158922224

About 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158922224) has the molecular formula C115H103F15N36O6S and a molecular weight of 2402.37 g/mol. Its IUPAC name is 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 158922224
• Molecular Formula: C115H103F15N36O6S
• Molecular Weight: 2402.37 g/mol
• Exact Mass: 2400.83
• IUPAC Name: 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(=O)N1CCC([C@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCOCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC(=O)C2CC2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NS(C)(=O)=O)cc1
• InChI: InChI=1S/C25H20F3N7O.C24H21F3N8O.C22H18F3N7O2S.2C22H22F3N7O/c1-13(14-4-6-18(7-5-14)34-23(36)15-2-3-15)33-24-32-10-16(9-29)21(35-24)20-12-31-22-19(20)8-17(11-30-22)25(26,27)28;1-14(15-2-3-20(29-10-15)35-4-6-36-7-5-35)33-23-32-11-16(9-28)21(34-23)19-13-31-22-18(19)8-17(12-30-22)24(25,26)27;1-12(13-3-5-16(6-4-13)32-35(2,33)34)30-21-29-9-14(8-26)19(31-21)18-11-28-20-17(18)7-15(10-27-20)22(23,24)25;2*1-12(14-3-5-32(6-4-14)13(2)33)30-21-29-9-15(8-26)19(31-21)18-11-28-20-17(18)7-16(10-27-20)22(23,24)25/h4-8,10-13,15H,2-3H2,1H3,(H,30,31)(H,34,36)(H,32,33,35);2-3,8,10-14H,4-7H2,1H3,(H,30,31)(H,32,33,34);3-7,9-12,32H,1-2H3,(H,27,28)(H,29,30,31);2*7,9-12,14H,3-6H2,1-2H3,(H,27,28)(H,29,30,31)/t13-;;3*12-/m1.110/s1
• InChIKey: JHYYKZSMRSQEDP-IHSGELRHSA-N
• XLogP: 22.14
• TPSA: 592.65 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.37
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158922224) is 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(=O)N1CCC([C@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCOCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC(=O)C2CC2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NS(C)(=O)=O)cc1.

What is the InChIKey of 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is JHYYKZSMRSQEDP-IHSGELRHSA-N. The full InChI is InChI=1S/C25H20F3N7O.C24H21F3N8O.C22H18F3N7O2S.2C22H22F3N7O/c1-13(14-4-6-18(7-5-14)34-23(36)15-2-3-15)33-24-32-10-16(9-29)21(35-24)20-12-31-22-19(20)8-17(11-30-22)25(26,27)28;1-14(15-2-3-20(29-10-15)35-4-6-36-7-5-35)33-23-32-11-16(9-28)21(34-23)19-13-31-22-18(19)8-17(12-30-22)24(25,26)27;1-12(13-3-5-16(6-4-13)32-35(2,33)34)30-21-29-9-14(8-26)19(31-21)18-11-28-20-17(18)7-15(10-27-20)22(23,24)25;2*1-12(14-3-5-32(6-4-14)13(2)33)30-21-29-9-15(8-26)19(31-21)18-11-28-20-17(18)7-16(10-27-20)22(23,24)25/h4-8,10-13,15H,2-3H2,1H3,(H,30,31)(H,34,36)(H,32,33,35);2-3,8,10-14H,4-7H2,1H3,(H,30,31)(H,32,33,34);3-7,9-12,32H,1-2H3,(H,27,28)(H,29,30,31);2*7,9-12,14H,3-6H2,1-2H3,(H,27,28)(H,29,30,31)/t13-;;3*12-/m1.110/s1.

What are the key properties of 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2402.37 g/mol, XLogP of 22.14, 25 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-1-(1-acetylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]cyclopropanecarboxamide;N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methanesulfonamide;2-[1-(6-morpholin-4-yl-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158922224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).