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

C61H57F9N18O6 — CID 158993428

IUPAC2-[[(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
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CCCO.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
InChIInChI=1S/C22H21F3N6O2.C20H19F3N6O2.C19H17F3N6O2/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;1-10(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/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);5,7-10,29H,2-4H2,1H3,(H,24,25)(H,26,27,28)/t11-,12?,17?;;10-/m1.1/s1
InChIKeyJQLGJGCABURNAO-ARBSYJOOSA-N
MW1309.23 g/mol
LogP10.33
Rot. Bonds20

About 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

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 (PubChem CID 158993428) has the molecular formula C61H57F9N18O6 and a molecular weight of 1309.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID158993428
Molecular FormulaC61H57F9N18O6
Molecular Weight1309.23 g/mol
Exact Mass1308.46
IUPAC Name2-[[(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
SMILESCC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CCCO.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
InChIInChI=1S/C22H21F3N6O2.C20H19F3N6O2.C19H17F3N6O2/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;1-10(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/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);5,7-10,29H,2-4H2,1H3,(H,24,25)(H,26,27,28)/t11-,12?,17?;;10-/m1.1/s1
InChIKeyJQLGJGCABURNAO-ARBSYJOOSA-N
XLogP10.33
TPSA382.74 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.23
LogP ≤ 510.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-ethylpiperidin-4-yl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,3S)-3-(hydroxymethyl)cyclopentyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-1-hydroxy-4-methylhexan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157122315
2-[[(1R)-1-[1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(cyanomethyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157691360
3-[[5-cyano-3-fluoro-6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-4,4-dimethylhexanoic acid;(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylhexanoic acid;(3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;(3R)-3-[[5-fluoro-2-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
CID 158429167
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
2-[(1-cyclopropyl-3-hydroxypropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxyethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methoxy-3-methylbutan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158778408
2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(cyanomethyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 159162282
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclohexyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclopentyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclohexyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[(2S)-6,6,6-trifluoro-3-oxohexan-2-yl]amino]pyrimidine-5-carbonitrile;2-[(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 159363076
3-[[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid;(3R)-3-[[2-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid;5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid;5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4,4-dimethylpentanoic acid
CID 159613954
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-[[(2R)-6-hydroxy-3-oxohexan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-methyl-3-oxoheptan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 160120964
4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(4-cyclopentyl-2-methyl-3-oxobutan-2-yl)amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[[1-(4,4,4-trifluorobutanoyl)cyclohexyl]amino]pyrimidine-5-carbonitrile;4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)amino]pyrimidine-5-carbonitrile;2-[(7,7,7-trifluoro-2-methyl-3-oxoheptan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(6,6,6-trifluoro-2-methyl-3-oxohexan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 160252448
2-[[(1R)-1-[1-[(3S)-3-aminobutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S,3R)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-4-methylpentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 160452047
(3R)-3-amino-4-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-4-oxobutanamide;2-[[(1R)-1-[1-[(1R,2S)-2-aminocyclopentanecarbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R,3S)-2-amino-3-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(3S)-3-amino-4-methylpentanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-2-phenylacetyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 160816889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158993428) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(=O)CCCO.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 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?
The InChIKey is JQLGJGCABURNAO-ARBSYJOOSA-N. The full InChI is InChI=1S/C22H21F3N6O2.C20H19F3N6O2.C19H17F3N6O2/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;1-10(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/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);5,7-10,29H,2-4H2,1H3,(H,24,25)(H,26,27,28)/t11-,12?,17?;;10-/m1.1/s1.
What are the key properties of 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?
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 has a molecular weight of 1309.23 g/mol, XLogP of 10.33, 20 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).