N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C52H74F6N18O3 — CID 160804030

About N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 160804030) has the molecular formula C52H74F6N18O3 and a molecular weight of 1113.27 g/mol. Its IUPAC name is N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• PubChem CID: 160804030
• Molecular Formula: C52H74F6N18O3
• Molecular Weight: 1113.27 g/mol
• Exact Mass: 1112.61
• IUPAC Name: N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• SMILES: CC(C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCCF.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C18H19F3N6O.C17H18F2N6O.C17H19FN6O.9H2/c1-10(2)14(17(28)25-9-18(19,20)21)26-13-5-7-23-16(27-13)12-8-24-15-11(12)4-3-6-22-15;1-17(2,16(26)21-7-5-18)25-15-12(19)9-23-14(24-15)11-8-22-13-10(11)4-3-6-20-13;1-4-19-16(25)17(2,3)24-15-12(18)9-22-14(23-15)11-8-21-13-10(11)6-5-7-20-13;;;;;;;;;/h3-8,10,14H,9H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);3-4,6,8-9H,5,7H2,1-2H3,(H,20,22)(H,21,26)(H,23,24,25);5-9H,4H2,1-3H3,(H,19,25)(H,20,21)(H,22,23,24);9*1H/t14-;;;;;;;;;;;/m1.........../s1
• InChIKey: SDLKQQOUISEKNM-HQIBVFBZSA-N
• XLogP: 10.27
• TPSA: 286.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.27
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The IUPAC name of N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 160804030) is N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

What is the SMILES notation for N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The canonical SMILES for N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CC(C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCCF.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The InChIKey is SDLKQQOUISEKNM-HQIBVFBZSA-N. The full InChI is InChI=1S/C18H19F3N6O.C17H18F2N6O.C17H19FN6O.9H2/c1-10(2)14(17(28)25-9-18(19,20)21)26-13-5-7-23-16(27-13)12-8-24-15-11(12)4-3-6-22-15;1-17(2,16(26)21-7-5-18)25-15-12(19)9-23-14(24-15)11-8-22-13-10(11)4-3-6-20-13;1-4-19-16(25)17(2,3)24-15-12(18)9-22-14(23-15)11-8-21-13-10(11)6-5-7-20-13;;;;;;;;;/h3-8,10,14H,9H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27);3-4,6,8-9H,5,7H2,1-2H3,(H,20,22)(H,21,26)(H,23,24,25);5-9H,4H2,1-3H3,(H,19,25)(H,20,21)(H,22,23,24);9*1H/t14-;;;;;;;;;;;/m1.........../s1.

What are the key properties of N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 1113.27 g/mol, XLogP of 10.27, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;(2R)-3-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 160804030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).