2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C109H79F15N34O3S — CID 172983009

About 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 172983009) has the molecular formula C109H79F15N34O3S and a molecular weight of 2230.10 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 172983009
• Molecular Formula: C109H79F15N34O3S
• Molecular Weight: 2230.10 g/mol
• Exact Mass: 2228.66
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C/C=N\Nc1ccc(CNc2ncc(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)c1cccnc1.COc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.COc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1OC.N#Cc1cnc(NCc2ccc(-c3cccs3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C24H15F3N6S.C22H17F3N8.C22H17F3N6O2.C21H16F3N7O.C20H14F3N7/c25-24(26,27)17-8-18-19(13-30-22(18)29-12-17)21-16(9-28)11-32-23(33-21)31-10-14-3-5-15(6-4-14)20-2-1-7-34-20;1-2-31-33-16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(32-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-32-17-4-3-12(5-18(17)33-2)8-29-21-30-9-13(7-26)19(31-21)16-11-28-20-15(16)6-14(10-27-20)22(23,24)25;1-11(12-3-4-17(32-2)26-7-12)30-20-29-8-13(6-25)18(31-20)16-10-28-19-15(16)5-14(9-27-19)21(22,23)24;1-11(12-3-2-4-25-7-12)29-19-28-8-13(6-24)17(30-19)16-10-27-18-15(16)5-14(9-26-18)20(21,22)23/h1-8,11-13H,10H2,(H,29,30)(H,31,32,33);2-7,10-12,33H,9H2,1H3,(H,27,28)(H,29,30,32);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);3-5,7-11H,1-2H3,(H,27,28)(H,29,30,31);2-5,7-11H,1H3,(H,26,27)(H,28,29,30)/b;31-2-
• InChIKey: WZDWJWOYVFBWLK-JMTQGNCRSA-N
• XLogP: 24.70
• TPSA: 529.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.10
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 172983009) is 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C/C=N\Nc1ccc(CNc2ncc(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)c1cccnc1.COc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.COc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1OC.N#Cc1cnc(NCc2ccc(-c3cccs3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is WZDWJWOYVFBWLK-JMTQGNCRSA-N. The full InChI is InChI=1S/C24H15F3N6S.C22H17F3N8.C22H17F3N6O2.C21H16F3N7O.C20H14F3N7/c25-24(26,27)17-8-18-19(13-30-22(18)29-12-17)21-16(9-28)11-32-23(33-21)31-10-14-3-5-15(6-4-14)20-2-1-7-34-20;1-2-31-33-16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(32-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-32-17-4-3-12(5-18(17)33-2)8-29-21-30-9-13(7-26)19(31-21)16-11-28-20-15(16)6-14(10-27-20)22(23,24)25;1-11(12-3-4-17(32-2)26-7-12)30-20-29-8-13(6-25)18(31-20)16-10-28-19-15(16)5-14(9-27-19)21(22,23)24;1-11(12-3-2-4-25-7-12)29-19-28-8-13(6-24)17(30-19)16-10-27-18-15(16)5-14(9-26-18)20(21,22)23/h1-8,11-13H,10H2,(H,29,30)(H,31,32,33);2-7,10-12,33H,9H2,1H3,(H,27,28)(H,29,30,32);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);3-5,7-11H,1-2H3,(H,27,28)(H,29,30,31);2-5,7-11H,1H3,(H,26,27)(H,28,29,30)/b;31-2-;;;.

What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2230.10 g/mol, XLogP of 24.70, 26 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-[(2Z)-2-ethylidenehydrazinyl]phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-methoxy-3-pyridinyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-pyridin-3-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-thiophen-2-ylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 172983009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).