2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

C₅₅H₆₄Cl₃F₉N₁₈O₃S — CID 158617960

About 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (PubChem CID 158617960) has the molecular formula C₅₅H₆₄Cl₃F₉N₁₈O₃S and a molecular weight of 1334.65 g/mol. Its IUPAC name is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• PubChem CID: 158617960
• Molecular Formula: C₅₅H₆₄Cl₃F₉N₁₈O₃S
• Molecular Weight: 1334.65 g/mol
• Exact Mass: 1332.41
• IUPAC Name: 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen
• SMILES: CCC(CC)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCCC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H18ClF3N6O.C19H20ClF3N6O.C17H14ClF3N6OS.6H2/c20-11-7-12-13(9-26-15(12)25-8-11)16-24-6-3-14(28-16)29-18(4-1-2-5-18)17(30)27-10-19(21,22)23;1-3-18(4-2,17(30)27-10-19(21,22)23)29-14-5-6-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;;;;;/h3,6-9H,1-2,4-5,10H2,(H,25,26)(H,27,30)(H,24,28,29);5-9H,3-4,10H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);6*1H/t;;12-;;;;;;/m..0....../s1
• InChIKey: HXPYXBDMTVQSAS-MGNDXWIXSA-N
• XLogP: 13.11
• TPSA: 277.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1334.65
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen (CID 158617960) is 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen.

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

The canonical SMILES for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is CCC(CC)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)CCCC1.O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is HXPYXBDMTVQSAS-MGNDXWIXSA-N. The full InChI is InChI=1S/C19H18ClF3N6O.C19H20ClF3N6O.C17H14ClF3N6OS.6H2/c20-11-7-12-13(9-26-15(12)25-8-11)16-24-6-3-14(28-16)29-18(4-1-2-5-18)17(30)27-10-19(21,22)23;1-3-18(4-2,17(30)27-10-19(21,22)23)29-14-5-6-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;18-9-3-10-11(5-24-14(10)23-4-9)15-22-2-1-13(26-15)27-8-29-6-12(27)16(28)25-7-17(19,20)21;;;;;;/h3,6-9H,1-2,4-5,10H2,(H,25,26)(H,27,30)(H,24,28,29);5-9H,3-4,10H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);1-5,12H,6-8H2,(H,23,24)(H,25,28);6*1H/t;;12-;;;;;;/m..0....../s1.

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

2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen has a molecular weight of 1334.65 g/mol, XLogP of 13.11, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(4R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 158617960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158617960 — identifiers, structure, computed properties (public domain)

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