4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C89H115Cl2F14N29O6 — CID 159619283

About 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159619283) has the molecular formula C89H115Cl2F14N29O6 and a molecular weight of 2023.97 g/mol. Its IUPAC name is 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 159619283
• Molecular Formula: C89H115Cl2F14N29O6
• Molecular Weight: 2023.97 g/mol
• Exact Mass: 2021.87
• IUPAC Name: 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCOCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H18ClF4N5O2.C18H19ClN6O.C17H15F5N6O.C17H17F3N6O.C17H18F2N6O.14H2/c21-11-5-12-13(8-27-16(12)26-7-11)17-28-9-14(22)15(30-17)6-19(1-3-32-4-2-19)18(31)29-10-20(23,24)25;1-18(2,17(26)23-11-3-4-11)25-14-5-6-20-16(24-14)13-9-22-15-12(13)7-10(19)8-21-15;1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12;1-17(2,16(27)21-4-3-18)26-15-12(20)8-24-14(25-15)11-7-23-13-10(11)5-9(19)6-22-13;1-4-20-16(26)17(2,3)25-15-12(19)8-23-14(24-15)11-7-22-13-10(11)5-9(18)6-21-13;;;;;;;;;;;;;;/h5,7-9H,1-4,6,10H2,(H,26,27)(H,29,31);5-9,11H,3-4H2,1-2H3,(H,21,22)(H,23,26)(H,20,24,25);3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);5-8H,3-4H2,1-2H3,(H,21,27)(H,22,23)(H,24,25,26);5-8H,4H2,1-3H3,(H,20,26)(H,21,22)(H,23,24,25);14*1H
• InChIKey: MNRNLSDGCUVZMG-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 475.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2023.97
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159619283) is 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

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

The canonical SMILES for 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCOCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is MNRNLSDGCUVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N5O2.C18H19ClN6O.C17H15F5N6O.C17H17F3N6O.C17H18F2N6O.14H2/c21-11-5-12-13(8-27-16(12)26-7-11)17-28-9-14(22)15(30-17)6-19(1-3-32-4-2-19)18(31)29-10-20(23,24)25;1-18(2,17(26)23-11-3-4-11)25-14-5-6-20-16(24-14)13-9-22-15-12(13)7-10(19)8-21-15;1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12;1-17(2,16(27)21-4-3-18)26-15-12(20)8-24-14(25-15)11-7-23-13-10(11)5-9(19)6-22-13;1-4-20-16(26)17(2,3)25-15-12(19)8-23-14(24-15)11-7-22-13-10(11)5-9(18)6-21-13;;;;;;;;;;;;;;/h5,7-9H,1-4,6,10H2,(H,26,27)(H,29,31);5-9,11H,3-4H2,1-2H3,(H,21,22)(H,23,26)(H,20,24,25);3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);5-8H,3-4H2,1-2H3,(H,21,27)(H,22,23)(H,24,25,26);5-8H,4H2,1-3H3,(H,20,26)(H,21,22)(H,23,24,25);14*1H.

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

4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 2023.97 g/mol, XLogP of 18.78, 26 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide;2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159619283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).