(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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

C72H82Cl3F15N24O5 — CID 157405093

About (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 157405093) has the molecular formula C72H82Cl3F15N24O5 and a molecular weight of 1754.94 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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: (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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: 157405093
• Molecular Formula: C72H82Cl3F15N24O5
• Molecular Weight: 1754.94 g/mol
• Exact Mass: 1752.57
• IUPAC Name: (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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(F)cc23)n1)C(=O)NCC(F)(F)F.CN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)(C)C(=O)NCC(F)(F)F.CN(c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(C)(C)C(=O)NCC(F)(F)F.CO[C@@H]1C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H17ClF4N6O2.C18H17ClF4N6O.C18H18ClF3N6O.C17H16F4N6O.7H2/c1-32-10-3-14(18(31)28-8-19(22,23)24)30(7-10)17-13(21)6-27-16(29-17)12-5-26-15-11(12)2-9(20)4-25-15;1-17(2,16(30)27-8-18(21,22)23)29(3)15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13;1-17(2,16(29)26-9-18(20,21)22)28(3)13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;1-16(2,15(28)25-8-17(19,20)21)27-12-3-4-22-14(26-12)11-7-24-13-10(11)5-9(18)6-23-13;;;;;;;/h2,4-6,10,14H,3,7-8H2,1H3,(H,25,26)(H,28,31);4-7H,8H2,1-3H3,(H,24,25)(H,27,30);4-8H,9H2,1-3H3,(H,24,25)(H,26,29);3-7H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27);7*1H/t10-,14-;;;;;;;;;;/m1........../s1
• InChIKey: BNPYELFQVVSTMR-UNBAACRWSA-N
• XLogP: 15.11
• TPSA: 365.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.94
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 157405093) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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(F)cc23)n1)C(=O)NCC(F)(F)F.CN(c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)(C)C(=O)NCC(F)(F)F.CN(c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(C)(C)C(=O)NCC(F)(F)F.CO[C@@H]1C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 BNPYELFQVVSTMR-UNBAACRWSA-N. The full InChI is InChI=1S/C19H17ClF4N6O2.C18H17ClF4N6O.C18H18ClF3N6O.C17H16F4N6O.7H2/c1-32-10-3-14(18(31)28-8-19(22,23)24)30(7-10)17-13(21)6-27-16(29-17)12-5-26-15-11(12)2-9(20)4-25-15;1-17(2,16(30)27-8-18(21,22)23)29(3)15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13;1-17(2,16(29)26-9-18(20,21)22)28(3)13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;1-16(2,15(28)25-8-17(19,20)21)27-12-3-4-22-14(26-12)11-7-24-13-10(11)5-9(18)6-23-13;;;;;;;/h2,4-6,10,14H,3,7-8H2,1H3,(H,25,26)(H,28,31);4-7H,8H2,1-3H3,(H,24,25)(H,27,30);4-8H,9H2,1-3H3,(H,24,25)(H,26,29);3-7H,8H2,1-2H3,(H,23,24)(H,25,28)(H,22,26,27);7*1H/t10-,14-;;;;;;;;;;/m1........../s1.

What are the key properties of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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?

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 1754.94 g/mol, XLogP of 15.11, 20 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-methoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-methylamino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[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 157405093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).