(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C61H73F10N19O4 — CID 159058080

About (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159058080) has the molecular formula C61H73F10N19O4 and a molecular weight of 1326.36 g/mol. Its IUPAC name is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 159058080
• Molecular Formula: C61H73F10N19O4
• Molecular Weight: 1326.36 g/mol
• Exact Mass: 1325.59
• IUPAC Name: (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CC(C)=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncccc23)n1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H24F3N7O2.C19H18F4N6O.C19H19F3N6O.6H2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20;1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14;1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15;;;;;;/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,27,29)(H,30,35);2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30);2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29);6*1H/t17-;2*18-;;;;;;/m111....../s1
• InChIKey: JYCNUZZNKNDVQI-GMIPOPTASA-N
• XLogP: 10.41
• TPSA: 280.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1326.36
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159058080) is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(C)=CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncccc23)n1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is JYCNUZZNKNDVQI-GMIPOPTASA-N. The full InChI is InChI=1S/C23H24F3N7O2.C19H18F4N6O.C19H19F3N6O.6H2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20;1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14;1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15;;;;;;/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,27,29)(H,30,35);2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30);2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29);6*1H/t17-;2*18-;;;;;;/m111....../s1.

What are the key properties of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1326.36 g/mol, XLogP of 10.41, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-4-(3-methylbut-2-enoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159058080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).