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

C86H75F15N30O6 — CID 158778408

About 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

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 (PubChem CID 158778408) has the molecular formula C86H75F15N30O6 and a molecular weight of 1909.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158778408
• Molecular Formula: C86H75F15N30O6
• Molecular Weight: 1909.72 g/mol
• Exact Mass: 1908.62
• IUPAC Name: 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
• SMILES: COCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(C)C.C[C@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@H](O)C(CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NC(CCO)C2CC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C19H17F3N6O.C19H19F3N6O.C17H15F3N6O2.C16H13F3N6O.C15H11F3N6O/c20-19(21,22)12-5-13-14(9-25-17(13)24-8-12)16-11(6-23)7-26-18(28-16)27-15(3-4-29)10-1-2-10;1-10(2)15(9-29-3)27-18-26-6-11(5-23)16(28-18)14-8-25-17-13(14)4-12(7-24-17)19(20,21)22;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;1-8(7-26)24-15-23-4-9(3-20)13(25-15)12-6-22-14-11(12)2-10(5-21-14)16(17,18)19;16-15(17,18)9-3-10-11(7-22-13(10)21-6-9)12-8(4-19)5-23-14(24-12)20-1-2-25/h5,7-10,15,29H,1-4H2,(H,24,25)(H,26,27,28);4,6-8,10,15H,9H2,1-3H3,(H,24,25)(H,26,27,28);2,4-6,8,13,27-28H,7H2,1H3,(H,22,23)(H,24,25,26);2,4-6,8,26H,7H2,1H3,(H,21,22)(H,23,24,25);3,5-7,25H,1-2H2,(H,21,22)(H,20,23,24)/t;;8-,13?;8-;/m..01./s1
• InChIKey: IQTNMDCTJKPIOD-BBLSCXHVSA-N
• XLogP: 14.56
• TPSA: 561.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.72
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C(C)C.C[C@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.C[C@H](O)C(CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NC(CCO)C2CC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCO)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 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?

The InChIKey is IQTNMDCTJKPIOD-BBLSCXHVSA-N. The full InChI is InChI=1S/C19H17F3N6O.C19H19F3N6O.C17H15F3N6O2.C16H13F3N6O.C15H11F3N6O/c20-19(21,22)12-5-13-14(9-25-17(13)24-8-12)16-11(6-23)7-26-18(28-16)27-15(3-4-29)10-1-2-10;1-10(2)15(9-29-3)27-18-26-6-11(5-23)16(28-18)14-8-25-17-13(14)4-12(7-24-17)19(20,21)22;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;1-8(7-26)24-15-23-4-9(3-20)13(25-15)12-6-22-14-11(12)2-10(5-21-14)16(17,18)19;16-15(17,18)9-3-10-11(7-22-13(10)21-6-9)12-8(4-19)5-23-14(24-12)20-1-2-25/h5,7-10,15,29H,1-4H2,(H,24,25)(H,26,27,28);4,6-8,10,15H,9H2,1-3H3,(H,24,25)(H,26,27,28);2,4-6,8,13,27-28H,7H2,1H3,(H,22,23)(H,24,25,26);2,4-6,8,26H,7H2,1H3,(H,21,22)(H,23,24,25);3,5-7,25H,1-2H2,(H,21,22)(H,20,23,24)/t;;8-,13?;8-;/m..01./s1.

What are the key properties of 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?

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 has a molecular weight of 1909.72 g/mol, XLogP of 14.56, 25 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158778408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).