(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen

C74H86Cl4F14N24O4 — CID 158901085

About (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen (PubChem CID 158901085) has the molecular formula C74H86Cl4F14N24O4 and a molecular weight of 1783.45 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen
• PubChem CID: 158901085
• Molecular Formula: C74H86Cl4F14N24O4
• Molecular Weight: 1783.45 g/mol
• Exact Mass: 1780.58
• IUPAC Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen
• SMILES: CC(C)C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)C[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H19ClF4N6O.C19H20ClF3N6O.C18H17ClF4N6O.C18H18ClF3N6O.6H2/c1-9(2)3-14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15;1-10(2)5-14(18(30)27-9-19(21,22)23)28-15-3-4-24-17(29-15)13-8-26-16-12(13)6-11(20)7-25-16;1-8(2)13(17(30)27-7-18(21,22)23)28-16-12(20)6-26-15(29-16)11-5-25-14-10(11)3-9(19)4-24-14;1-9(2)14(17(29)26-8-18(20,21)22)27-13-3-4-23-16(28-13)12-7-25-15-11(12)5-10(19)6-24-15;;;;;;/h4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);3-4,6-8,10,14H,5,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);3-6,8,13H,7H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);3-7,9,14H,8H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);6*1H/t2*14-;13-;14-;;;;;;/m1111....../s1
• InChIKey: JFLKYGQIBZYPMN-DBXYOGJWSA-N
• XLogP: 17.69
• TPSA: 382.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.45
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen (CID 158901085) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen.

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

The canonical SMILES for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen is CC(C)C[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)C[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is JFLKYGQIBZYPMN-DBXYOGJWSA-N. The full InChI is InChI=1S/C19H19ClF4N6O.C19H20ClF3N6O.C18H17ClF4N6O.C18H18ClF3N6O.6H2/c1-9(2)3-14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15;1-10(2)5-14(18(30)27-9-19(21,22)23)28-15-3-4-24-17(29-15)13-8-26-16-12(13)6-11(20)7-25-16;1-8(2)13(17(30)27-7-18(21,22)23)28-16-12(20)6-26-15(29-16)11-5-25-14-10(11)3-9(19)4-24-14;1-9(2)14(17(29)26-8-18(20,21)22)27-13-3-4-23-16(28-13)12-7-25-15-11(12)5-10(19)6-24-15;;;;;;/h4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);3-4,6-8,10,14H,5,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);3-6,8,13H,7H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);3-7,9,14H,8H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);6*1H/t2*14-;13-;14-;;;;;;/m1111....../s1.

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen has a molecular weight of 1783.45 g/mol, XLogP of 17.69, 26 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide;molecular hydrogen is sourced from PubChem (CID 158901085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).