bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C111H115F15N34O7S — CID 157116484

About bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 157116484) has the molecular formula C111H115F15N34O7S and a molecular weight of 2354.41 g/mol. Its IUPAC name is bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 157116484
• Molecular Formula: C111H115F15N34O7S
• Molecular Weight: 2354.41 g/mol
• Exact Mass: 2352.92
• IUPAC Name: bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C=C1CC(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.CC(C)S(=O)(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(CCO)CC1
• InChI: InChI=1S/C23H26F3N7O2S.2C23H24F3N7O2.C22H24F3N7O.C20H17F3N6/c1-13(2)36(34,35)33-6-4-15(5-7-33)14(3)31-22-30-10-16(9-27)20(32-22)19-12-29-21-18(19)8-17(11-28-21)23(24,25)26;2*1-12(13-2-4-16(5-3-13)32-19(35)11-34)31-22-30-8-14(7-27)20(33-22)18-10-29-21-17(18)6-15(9-28-21)23(24,25)26;1-13(14-2-4-32(5-3-14)6-7-33)30-21-29-10-15(9-26)19(31-21)18-12-28-20-17(18)8-16(11-27-20)22(23,24)25;1-10-3-12(4-10)11(2)28-19-27-7-13(6-24)17(29-19)16-9-26-18-15(16)5-14(8-25-18)20(21,22)23/h8,10-15H,4-7H2,1-3H3,(H,28,29)(H,30,31,32);2*6,8-10,12-13,16,34H,2-5,11H2,1H3,(H,28,29)(H,32,35)(H,30,31,33);8,10-14,33H,2-7H2,1H3,(H,27,28)(H,29,30,31);5,7-9,11-12H,1,3-4H2,2H3,(H,25,26)(H,27,28,29)/t14-;2*12-,13?,16?;13-;/m1111./s1
• InChIKey: AHLUGBUHGVSDNZ-VMBLXEPASA-N
• XLogP: 19.01
• TPSA: 610.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2354.41
LogP ≤ 5	19.01
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 157116484) is bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C=C1CC(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)C1.CC(C)S(=O)(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCC(NC(=O)CO)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(CCO)CC1.

What is the InChIKey of bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is AHLUGBUHGVSDNZ-VMBLXEPASA-N. The full InChI is InChI=1S/C23H26F3N7O2S.2C23H24F3N7O2.C22H24F3N7O.C20H17F3N6/c1-13(2)36(34,35)33-6-4-15(5-7-33)14(3)31-22-30-10-16(9-27)20(32-22)19-12-29-21-18(19)8-17(11-28-21)23(24,25)26;2*1-12(13-2-4-16(5-3-13)32-19(35)11-34)31-22-30-8-14(7-27)20(33-22)18-10-29-21-17(18)6-15(9-28-21)23(24,25)26;1-13(14-2-4-32(5-3-14)6-7-33)30-21-29-10-15(9-26)19(31-21)18-12-28-20-17(18)8-16(11-27-20)22(23,24)25;1-10-3-12(4-10)11(2)28-19-27-7-13(6-24)17(29-19)16-9-26-18-15(16)5-14(8-25-18)20(21,22)23/h8,10-15H,4-7H2,1-3H3,(H,28,29)(H,30,31,32);2*6,8-10,12-13,16,34H,2-5,11H2,1H3,(H,28,29)(H,32,35)(H,30,31,33);8,10-14,33H,2-7H2,1H3,(H,27,28)(H,29,30,31);5,7-9,11-12H,1,3-4H2,2H3,(H,25,26)(H,27,28,29)/t14-;2*12-,13?,16?;13-;/m1111./s1.

What are the key properties of bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2354.41 g/mol, XLogP of 19.01, 28 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).