2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C107H88F15N31O3 — CID 158227531

About 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158227531) has the molecular formula C107H88F15N31O3 and a molecular weight of 2141.06 g/mol. Its IUPAC name is 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 158227531
• Molecular Formula: C107H88F15N31O3
• Molecular Weight: 2141.06 g/mol
• Exact Mass: 2139.74
• IUPAC Name: 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.COc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#Cc1cnc(NC2CC2c2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCC2CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C24H26F3N7O2.C22H17F3N6O.C22H15F3N6.C20H19F3N6.C19H11F3N6/c1-23(2,3)36-22(35)34-6-4-14(5-7-34)10-31-21-32-11-15(9-28)19(33-21)18-13-30-20-17(18)8-16(12-29-20)24(25,26)27;1-12(13-3-5-16(32-2)6-4-13)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;23-22(24,25)14-6-16-17(11-28-20(16)27-10-14)19-13(8-26)9-29-21(31-19)30-18-7-15(18)12-4-2-1-3-5-12;21-20(22,23)14-6-15-16(11-26-18(15)25-10-14)17-13(7-24)9-28-19(29-17)27-8-12-4-2-1-3-5-12;20-19(21,22)12-6-14-15(10-25-17(14)24-9-12)16-11(7-23)8-26-18(28-16)27-13-4-2-1-3-5-13/h8,11-14H,4-7,10H2,1-3H3,(H,29,30)(H,31,32,33);3-7,9-12H,1-2H3,(H,27,28)(H,29,30,31);1-6,9-11,15,18H,7H2,(H,27,28)(H,29,30,31);6,9-12H,1-5,8H2,(H,25,26)(H,27,28,29);1-6,8-10H,(H,24,25)(H,26,27,28)/t;12-;;;/m.1.../s1
• InChIKey: GDZBSALRYDKFNH-RCWFDLANSA-N
• XLogP: 24.50
• TPSA: 490.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.06
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158227531) is 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)(C)OC(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.COc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#Cc1cnc(NC2CC2c2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCC2CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GDZBSALRYDKFNH-RCWFDLANSA-N. The full InChI is InChI=1S/C24H26F3N7O2.C22H17F3N6O.C22H15F3N6.C20H19F3N6.C19H11F3N6/c1-23(2,3)36-22(35)34-6-4-14(5-7-34)10-31-21-32-11-15(9-28)19(33-21)18-13-30-20-17(18)8-16(12-29-20)24(25,26)27;1-12(13-3-5-16(32-2)6-4-13)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;23-22(24,25)14-6-16-17(11-28-20(16)27-10-14)19-13(8-26)9-29-21(31-19)30-18-7-15(18)12-4-2-1-3-5-12;21-20(22,23)14-6-15-16(11-26-18(15)25-10-14)17-13(7-24)9-28-19(29-17)27-8-12-4-2-1-3-5-12;20-19(21,22)12-6-14-15(10-25-17(14)24-9-12)16-11(7-23)8-26-18(28-16)27-13-4-2-1-3-5-13/h8,11-14H,4-7,10H2,1-3H3,(H,29,30)(H,31,32,33);3-7,9-12H,1-2H3,(H,27,28)(H,29,30,31);1-6,9-11,15,18H,7H2,(H,27,28)(H,29,30,31);6,9-12H,1-5,8H2,(H,25,26)(H,27,28,29);1-6,8-10H,(H,24,25)(H,26,27,28)/t;12-;;;/m.1.../s1.

What are the key properties of 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2141.06 g/mol, XLogP of 24.50, 20 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158227531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).