2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C95H71F15N32O2 — CID 159133712

About 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159133712) has the molecular formula C95H71F15N32O2 and a molecular weight of 1977.80 g/mol. Its IUPAC name is 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 159133712
• Molecular Formula: C95H71F15N32O2
• Molecular Weight: 1977.80 g/mol
• Exact Mass: 1976.62
• IUPAC Name: 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(=O)Nc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NC(CO)c2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC2CCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H16F3N7O.C21H15F3N6O.C19H17F3N6.C18H15F3N6.C15H8F3N7/c1-12(33)31-16-4-2-13(3-5-16)8-29-21-30-9-14(7-26)19(32-21)18-11-28-20-17(18)6-15(10-27-20)22(23,24)25;22-21(23,24)14-6-15-16(10-27-19(15)26-9-14)18-13(7-25)8-28-20(30-18)29-17(11-31)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;19-18(20,21)11-5-13-14(9-24-16(13)23-8-11)15-10(6-22)7-25-17(27-15)26-12-3-1-2-4-12;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h2-6,9-11H,8H2,1H3,(H,27,28)(H,31,33)(H,29,30,32);1-6,8-10,17,31H,11H2,(H,26,27)(H,28,29,30);6,8-10,13H,1-5H2,(H,24,25)(H,26,27,28);5,7-9,12H,1-4H2,(H,23,24)(H,25,26,27);3,5-7H,2H2,(H,22,23)(H,21,24,25)
• InChIKey: KHFHLESMXYMMSN-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 524.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1977.80
LogP ≤ 5	20.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159133712) is 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)Nc1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NC(CO)c2ccccc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC2CCCC2)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-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is KHFHLESMXYMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O.C21H15F3N6O.C19H17F3N6.C18H15F3N6.C15H8F3N7/c1-12(33)31-16-4-2-13(3-5-16)8-29-21-30-9-14(7-26)19(32-21)18-11-28-20-17(18)6-15(10-27-20)22(23,24)25;22-21(23,24)14-6-15-16(10-27-19(15)26-9-14)18-13(7-25)8-28-20(30-18)29-17(11-31)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;19-18(20,21)11-5-13-14(9-24-16(13)23-8-11)15-10(6-22)7-25-17(27-15)26-12-3-1-2-4-12;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h2-6,9-11H,8H2,1H3,(H,27,28)(H,31,33)(H,29,30,32);1-6,8-10,17,31H,11H2,(H,26,27)(H,28,29,30);6,8-10,13H,1-5H2,(H,24,25)(H,26,27,28);5,7-9,12H,1-4H2,(H,23,24)(H,25,26,27);3,5-7H,2H2,(H,22,23)(H,21,24,25).

What are the key properties of 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1977.80 g/mol, XLogP of 20.30, 19 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(cyclohexylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyclopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-phenylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159133712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).