2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C75H59F12N25O6 — CID 161187161

IUPAC2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C23H19F3N6O.C20H14F3N7O.2C16H13F3N6O2/c1-3-33-17-6-4-14(5-7-17)13(2)31-22-30-10-15(9-27)20(32-22)19-12-29-21-18(19)8-16(11-28-21)23(24,25)26;21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11;2*17-16(18,19)9-1-11-12(6-22-14(11)21-4-9)13-8(2-20)3-23-15(25-13)24-5-10(27)7-26/h4-8,10-13H,3H2,1-2H3,(H,28,29)(H,30,31,32);1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30);2*1,3-4,6,10,26-27H,5,7H2,(H,21,22)(H,23,24,25)/t;;2*10-/m..10/s1
InChIKeyUTFRMDSGGQJEHU-IHAFZZCKSA-N
MW1634.44 g/mol
LogP12.28
Rot. Bonds21

About 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 161187161) has the molecular formula C75H59F12N25O6 and a molecular weight of 1634.44 g/mol. Its IUPAC name is 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID161187161
Molecular FormulaC75H59F12N25O6
Molecular Weight1634.44 g/mol
Exact Mass1633.49
IUPAC Name2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCOc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C23H19F3N6O.C20H14F3N7O.2C16H13F3N6O2/c1-3-33-17-6-4-14(5-7-17)13(2)31-22-30-10-15(9-27)20(32-22)19-12-29-21-18(19)8-16(11-28-21)23(24,25)26;21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11;2*17-16(18,19)9-1-11-12(6-22-14(11)21-4-9)13-8(2-20)3-23-15(25-13)24-5-10(27)7-26/h4-8,10-13H,3H2,1-2H3,(H,28,29)(H,30,31,32);1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30);2*1,3-4,6,10,26-27H,5,7H2,(H,21,22)(H,23,24,25)/t;;2*10-/m..10/s1
InChIKeyUTFRMDSGGQJEHU-IHAFZZCKSA-N
XLogP12.28
TPSA484.39 Ų
H-Bond Donors13
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001634.44
LogP ≤ 512.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1027

Analyze 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

{trans-3-(4-{[4-{[(2S)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954458
{trans-3-(4-{[4-{[(2R)-2-(hydroxymethyl) pyrrolidin-1-yl] methyl}-6-(trifluoromethyl) pyridin-2-yl]oxy}piperidin-1-yl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]cyclobutyl} acetonitrile
CID 67954694
2-[[(1S)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020045
2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414391
2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414544
2-[[(1R)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414571
2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414630
2-[[(1R)-1-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 68188641
2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 71084951
2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 71102080
2-[1-[6-(1-methylpyrrolidin-3-yl)oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 72277792
2-[[(1S)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 89970288

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 161187161) is 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCOc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.N#Cc1cnc(NC(CO)c2cccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NC[C@H](O)CO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is UTFRMDSGGQJEHU-IHAFZZCKSA-N. The full InChI is InChI=1S/C23H19F3N6O.C20H14F3N7O.2C16H13F3N6O2/c1-3-33-17-6-4-14(5-7-17)13(2)31-22-30-10-15(9-27)20(32-22)19-12-29-21-18(19)8-16(11-28-21)23(24,25)26;21-20(22,23)13-4-14-15(9-27-18(14)26-8-13)17-12(5-24)7-28-19(30-17)29-16(10-31)11-2-1-3-25-6-11;2*17-16(18,19)9-1-11-12(6-22-14(11)21-4-9)13-8(2-20)3-23-15(25-13)24-5-10(27)7-26/h4-8,10-13H,3H2,1-2H3,(H,28,29)(H,30,31,32);1-4,6-9,16,31H,10H2,(H,26,27)(H,28,29,30);2*1,3-4,6,10,26-27H,5,7H2,(H,21,22)(H,23,24,25)/t;;2*10-/m..10/s1.
What are the key properties of 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1634.44 g/mol, XLogP of 12.28, 21 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161187161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).