2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C104H83F18N39O3 — CID 158704029

About 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158704029) has the molecular formula C104H83F18N39O3 and a molecular weight of 2269.04 g/mol. Its IUPAC name is 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 158704029
• Molecular Formula: C104H83F18N39O3
• Molecular Weight: 2269.04 g/mol
• Exact Mass: 2267.73
• IUPAC Name: 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC[C@@H](C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.COCC(C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NCC2CC[C@@H](O)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCCn2ccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(N[C@H]2CCOC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C19H15F3N8.C19H17F3N6O.C17H13F3N6O.C17H15F3N6O.C17H15F3N6.C15H8F3N7/c20-19(21,22)13-6-14-15(10-27-17(14)26-9-13)16-12(7-23)8-28-18(29-16)25-2-1-4-30-5-3-24-11-30;20-19(21,22)12-4-14-15(9-25-17(14)24-8-12)16-11(5-23)7-27-18(28-16)26-6-10-1-2-13(29)3-10;18-17(19,20)10-3-12-13(7-23-15(12)22-6-10)14-9(4-21)5-24-16(26-14)25-11-1-2-27-8-11;1-9(8-27-2)25-16-24-5-10(4-21)14(26-16)13-7-23-15-12(13)3-11(6-22-15)17(18,19)20;1-3-9(2)25-16-24-6-10(5-21)14(26-16)13-8-23-15-12(13)4-11(7-22-15)17(18,19)20;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h3,5-6,8-11H,1-2,4H2,(H,26,27)(H,25,28,29);4,7-10,13,29H,1-3,6H2,(H,24,25)(H,26,27,28);3,5-7,11H,1-2,8H2,(H,22,23)(H,24,25,26);3,5-7,9H,8H2,1-2H3,(H,22,23)(H,24,25,26);4,6-9H,3H2,1-2H3,(H,22,23)(H,24,25,26);3,5-7H,2H2,(H,22,23)(H,21,24,25)/t;10?,13-;11-;;9-;/m.10.1./s1
• InChIKey: IHWVTQVLLQMGBE-SIBBBUHWSA-N
• XLogP: 20.53
• TPSA: 621.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2269.04
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158704029) is 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC[C@@H](C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.COCC(C)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#CCNc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.N#Cc1cnc(NCC2CC[C@@H](O)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCCCn2ccnc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(N[C@H]2CCOC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is IHWVTQVLLQMGBE-SIBBBUHWSA-N. The full InChI is InChI=1S/C19H15F3N8.C19H17F3N6O.C17H13F3N6O.C17H15F3N6O.C17H15F3N6.C15H8F3N7/c20-19(21,22)13-6-14-15(10-27-17(14)26-9-13)16-12(7-23)8-28-18(29-16)25-2-1-4-30-5-3-24-11-30;20-19(21,22)12-4-14-15(9-25-17(14)24-8-12)16-11(5-23)7-27-18(28-16)26-6-10-1-2-13(29)3-10;18-17(19,20)10-3-12-13(7-23-15(12)22-6-10)14-9(4-21)5-24-16(26-14)25-11-1-2-27-8-11;1-9(8-27-2)25-16-24-5-10(4-21)14(26-16)13-7-23-15-12(13)3-11(6-22-15)17(18,19)20;1-3-9(2)25-16-24-6-10(5-21)14(26-16)13-8-23-15-12(13)4-11(7-22-15)17(18,19)20;16-15(17,18)9-3-10-11(7-23-13(10)22-6-9)12-8(4-20)5-24-14(25-12)21-2-1-19/h3,5-6,8-11H,1-2,4H2,(H,26,27)(H,25,28,29);4,7-10,13,29H,1-3,6H2,(H,24,25)(H,26,27,28);3,5-7,11H,1-2,8H2,(H,22,23)(H,24,25,26);3,5-7,9H,8H2,1-2H3,(H,22,23)(H,24,25,26);4,6-9H,3H2,1-2H3,(H,22,23)(H,24,25,26);3,5-7H,2H2,(H,22,23)(H,21,24,25)/t;10?,13-;11-;;9-;/m.10.1./s1.

What are the key properties of 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2269.04 g/mol, XLogP of 20.53, 25 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158704029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).