2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C91H72F15N31O6 — CID 161118881

About 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 161118881) has the molecular formula C91H72F15N31O6 and a molecular weight of 1980.76 g/mol. Its IUPAC name is 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 161118881
• Molecular Formula: C91H72F15N31O6
• Molecular Weight: 1980.76 g/mol
• Exact Mass: 1979.60
• IUPAC Name: 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(=O)[nH]c1.CCC(O)CNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O)cc1.C[C@@H](O)CNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@H](O)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
• InChI: InChI=1S/C21H15F3N6O.C20H14F3N7O.C17H15F3N6O2.C17H15F3N6O.C16H13F3N6O/c1-11(12-2-4-15(31)5-3-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24;1-10(11-2-3-16(31)25-6-11)29-19-28-7-12(5-24)17(30-19)15-9-27-18-14(15)4-13(8-26-18)20(21,22)23;1-8(28)13(7-27)25-16-24-4-9(3-21)14(26-16)12-6-23-15-11(12)2-10(5-22-15)17(18,19)20;1-2-11(27)7-25-16-24-5-9(4-21)14(26-16)13-8-23-15-12(13)3-10(6-22-15)17(18,19)20;1-8(26)4-23-15-24-5-9(3-20)13(25-15)12-7-22-14-11(12)2-10(6-21-14)16(17,18)19/h2-6,8-11,31H,1H3,(H,26,27)(H,28,29,30);2-4,6-10H,1H3,(H,25,31)(H,26,27)(H,28,29,30);2,4-6,8,13,27-28H,7H2,1H3,(H,22,23)(H,24,25,26);3,5-6,8,11,27H,2,7H2,1H3,(H,22,23)(H,24,25,26);2,5-8,26H,4H2,1H3,(H,21,22)(H,23,24,25)/t11-;;8-,13+;;8-/m1.0.1/s1
• InChIKey: UKRLPLGLVKIPAO-FBHRDENQSA-N
• XLogP: 16.42
• TPSA: 585.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1980.76
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 161118881) is 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(=O)[nH]c1.CCC(O)CNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O)cc1.C[C@@H](O)CNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@H](O)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.

What is the InChIKey of 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is UKRLPLGLVKIPAO-FBHRDENQSA-N. The full InChI is InChI=1S/C21H15F3N6O.C20H14F3N7O.C17H15F3N6O2.C17H15F3N6O.C16H13F3N6O/c1-11(12-2-4-15(31)5-3-12)29-20-28-8-13(7-25)18(30-20)17-10-27-19-16(17)6-14(9-26-19)21(22,23)24;1-10(11-2-3-16(31)25-6-11)29-19-28-7-12(5-24)17(30-19)15-9-27-18-14(15)4-13(8-26-18)20(21,22)23;1-8(28)13(7-27)25-16-24-4-9(3-21)14(26-16)12-6-23-15-11(12)2-10(5-22-15)17(18,19)20;1-2-11(27)7-25-16-24-5-9(4-21)14(26-16)13-8-23-15-12(13)3-10(6-22-15)17(18,19)20;1-8(26)4-23-15-24-5-9(3-20)13(25-15)12-7-22-14-11(12)2-10(6-21-14)16(17,18)19/h2-6,8-11,31H,1H3,(H,26,27)(H,28,29,30);2-4,6-10H,1H3,(H,25,31)(H,26,27)(H,28,29,30);2,4-6,8,13,27-28H,7H2,1H3,(H,22,23)(H,24,25,26);3,5-6,8,11,27H,2,7H2,1H3,(H,22,23)(H,24,25,26);2,5-8,26H,4H2,1H3,(H,21,22)(H,23,24,25)/t11-;;8-,13+;;8-/m1.0.1/s1.

What are the key properties of 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1980.76 g/mol, XLogP of 16.42, 22 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 161118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).