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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile

C99H90ClF15N30O8 — CID 158656506

About 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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 158656506) has the molecular formula C99H90ClF15N30O8 and a molecular weight of 2148.43 g/mol. Its IUPAC name is 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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: 158656506
• Molecular Formula: C99H90ClF15N30O8
• Molecular Weight: 2148.43 g/mol
• Exact Mass: 2146.70
• IUPAC Name: 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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)CCCO.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.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CC1CCCC1O.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CCCO
• InChI: InChI=1S/C22H21F3N6O2.C20H19F3N6O2.C19H16ClF3N6O.C19H17F3N6O2.C19H17F3N6O/c1-11(18(33)5-12-3-2-4-17(12)32)30-21-29-8-13(7-26)19(31-21)16-10-28-20-15(16)6-14(9-27-20)22(23,24)25;1-19(2,15(31)4-3-5-30)29-18-27-8-11(7-24)16(28-18)14-10-26-17-13(14)6-12(9-25-17)20(21,22)23;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;1-10(15(30)3-2-4-29)27-18-26-7-11(6-23)16(28-18)14-9-25-17-13(14)5-12(8-24-17)19(20,21)22;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/h6,8-12,17,32H,2-5H2,1H3,(H,27,28)(H,29,30,31);6,8-10,30H,3-5H2,1-2H3,(H,25,26)(H,27,28,29);5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29);5,7-10,29H,2-4H2,1H3,(H,24,25)(H,26,27,28);3-4,7,9-10H,5-6H2,1-2H3,(H,24,25)(H,26,27,28)/t11-,12?,17?;;;10-;/m1..1./s1
• InChIKey: ICEYRVBINHWXMA-JYQKVEJUSA-N
• XLogP: 18.97
• TPSA: 597.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2148.43
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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 158656506) is 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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)CCCO.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.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CC1CCCC1O.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CCCO.

What is the InChIKey of 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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 ICEYRVBINHWXMA-JYQKVEJUSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C20H19F3N6O2.C19H16ClF3N6O.C19H17F3N6O2.C19H17F3N6O/c1-11(18(33)5-12-3-2-4-17(12)32)30-21-29-8-13(7-26)19(31-21)16-10-28-20-15(16)6-14(9-27-20)22(23,24)25;1-19(2,15(31)4-3-5-30)29-18-27-8-11(7-24)16(28-18)14-10-26-17-13(14)6-12(9-25-17)20(21,22)23;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;1-10(15(30)3-2-4-29)27-18-26-7-11(6-23)16(28-18)14-9-25-17-13(14)5-12(8-24-17)19(20,21)22;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/h6,8-12,17,32H,2-5H2,1H3,(H,27,28)(H,29,30,31);6,8-10,30H,3-5H2,1-2H3,(H,25,26)(H,27,28,29);5,7-9H,3-4H2,1-2H3,(H,25,26)(H,27,28,29);5,7-10,29H,2-4H2,1H3,(H,24,25)(H,26,27,28);3-4,7,9-10H,5-6H2,1-2H3,(H,24,25)(H,26,27,28)/t11-,12?,17?;;;10-;/m1..1./s1.

What are the key properties of 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]pyrimidine-5-carbonitrile;2-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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 2148.43 g/mol, XLogP of 18.97, 32 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[(2R)-4-(2-hydroxycyclopentyl)-3-oxobutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6-hydroxy-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;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 158656506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).