4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile

C94H81Cl3F12N30O6 — CID 159758076

About 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 159758076) has the molecular formula C94H81Cl3F12N30O6 and a molecular weight of 2061.22 g/mol. Its IUPAC name is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 159758076
• Molecular Formula: C94H81Cl3F12N30O6
• Molecular Weight: 2061.22 g/mol
• Exact Mass: 2058.58
• IUPAC Name: 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)O.CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CCC(F)(F)F.CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncccc23)n1)C(=O)CCC(F)(F)F.CCC(=O)C(C)(C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1.N#Cc1cnc(NC2(C(=O)CCC(F)(F)F)CCCC2)nc1-c1c[nH]c2ncc(Cl)cc12
• InChI: InChI=1S/C21H18ClF3N6O.C19H16ClF3N6O.C19H17F3N6O.C18H17ClN6O.C17H13F3N6O2/c22-13-7-14-15(11-28-18(14)27-10-13)17-12(8-26)9-29-19(30-17)31-20(4-1-2-5-20)16(32)3-6-21(23,24)25;1-18(2,14(30)3-4-19(21,22)23)29-17-27-7-10(6-24)15(28-17)13-9-26-16-12(13)5-11(20)8-25-16;1-18(2,14(29)5-6-19(20,21)22)28-17-26-9-11(8-23)15(27-17)13-10-25-16-12(13)4-3-7-24-16;1-4-14(26)18(2,3)25-17-23-7-10(6-20)15(24-17)13-9-22-16-12(13)5-11(19)8-21-16;1-16(2,14(27)28)26-15-24-5-8(4-21)12(25-15)11-7-23-13-10(11)3-9(6-22-13)17(18,19)20/h7,9-11H,1-6H2,(H,27,28)(H,29,30,31);5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29);3-4,7,9-10H,5-6H2,1-2H3,(H,24,25)(H,26,27,28);5,7-9H,4H2,1-3H3,(H,21,22)(H,23,24,25);3,5-7H,1-2H3,(H,22,23)(H,27,28)(H,24,25,26)
• InChIKey: NENGKPBNDLGJSF-UHFFFAOYSA-N
• XLogP: 20.72
• TPSA: 556.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2061.22
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile (CID 159758076) is 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile is CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)O.CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)CCC(F)(F)F.CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncccc23)n1)C(=O)CCC(F)(F)F.CCC(=O)C(C)(C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(Cl)cc23)n1.N#Cc1cnc(NC2(C(=O)CCC(F)(F)F)CCCC2)nc1-c1c[nH]c2ncc(Cl)cc12.

What is the InChIKey of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is NENGKPBNDLGJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O.C19H16ClF3N6O.C19H17F3N6O.C18H17ClN6O.C17H13F3N6O2/c22-13-7-14-15(11-28-18(14)27-10-13)17-12(8-26)9-29-19(30-17)31-20(4-1-2-5-20)16(32)3-6-21(23,24)25;1-18(2,14(30)3-4-19(21,22)23)29-17-27-7-10(6-24)15(28-17)13-9-26-16-12(13)5-11(20)8-25-16;1-18(2,14(29)5-6-19(20,21)22)28-17-26-9-11(8-23)15(27-17)13-10-25-16-12(13)4-3-7-24-16;1-4-14(26)18(2,3)25-17-23-7-10(6-20)15(24-17)13-9-22-16-12(13)5-11(19)8-21-16;1-16(2,14(27)28)26-15-24-5-8(4-21)12(25-15)11-7-23-13-10(11)3-9(6-22-13)17(18,19)20/h7,9-11H,1-6H2,(H,27,28)(H,29,30,31);5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29);3-4,7,9-10H,5-6H2,1-2H3,(H,24,25)(H,26,27,28);5,7-9H,4H2,1-3H3,(H,21,22)(H,23,24,25);3,5-7H,1-2H3,(H,22,23)(H,27,28)(H,24,25,26).

What are the key properties of 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile?

4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 2061.22 g/mol, XLogP of 20.72, 27 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(2-methyl-3-oxopentan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclopentyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]-2-methylpropanoic acid;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159758076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).