(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C73H82Cl4F15N25O4S2 — CID 159721263

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

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 159721263) has the molecular formula C73H82Cl4F15N25O4S2 and a molecular weight of 1864.55 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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• PubChem CID: 159721263
• Molecular Formula: C73H82Cl4F15N25O4S2
• Molecular Weight: 1864.55 g/mol
• Exact Mass: 1861.49
• IUPAC Name: (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• SMILES: CSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H17ClF4N6O.C18H16ClF4N7O.C18H17ClF4N6OS.C18H18ClF3N6OS.7H2/c20-10-4-11-12(6-26-15(11)25-5-10)16-27-7-13(21)17(30-16)29-14(3-9-1-2-9)18(31)28-8-19(22,23)24;19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23;1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14;1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15;;;;;;;/h4-7,9,14H,1-3,8H2,(H,25,26)(H,28,31)(H,27,29,30);3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31);4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29);2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28);7*1H/t14-;3*13-;;;;;;;/m1111......./s1
• InChIKey: NABIIXKVCNXYAZ-NMZACMJESA-N
• XLogP: 15.97
• TPSA: 385.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.55
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 159721263) is (2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is CSCC[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CSCC[C@@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@@H](CC1CC1)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1CNCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The InChIKey is NABIIXKVCNXYAZ-NMZACMJESA-N. The full InChI is InChI=1S/C19H17ClF4N6O.C18H16ClF4N7O.C18H17ClF4N6OS.C18H18ClF3N6OS.7H2/c20-10-4-11-12(6-26-15(11)25-5-10)16-27-7-13(21)17(30-16)29-14(3-9-1-2-9)18(31)28-8-19(22,23)24;19-9-3-10-11(5-26-14(10)25-4-9)15-27-6-12(20)16(29-15)30-2-1-24-7-13(30)17(31)28-8-18(21,22)23;1-31-3-2-13(17(30)27-8-18(21,22)23)28-16-12(20)7-26-15(29-16)11-6-25-14-10(11)4-9(19)5-24-14;1-30-5-3-13(17(29)26-9-18(20,21)22)27-14-2-4-23-16(28-14)12-8-25-15-11(12)6-10(19)7-24-15;;;;;;;/h4-7,9,14H,1-3,8H2,(H,25,26)(H,28,31)(H,27,29,30);3-6,13,24H,1-2,7-8H2,(H,25,26)(H,28,31);4-7,13H,2-3,8H2,1H3,(H,24,25)(H,27,30)(H,26,28,29);2,4,6-8,13H,3,5,9H2,1H3,(H,24,25)(H,26,29)(H,23,27,28);7*1H/t14-;3*13-;;;;;;;/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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 1864.55 g/mol, XLogP of 15.97, 27 rotatable bonds, 12 hydrogen bond donors, and 23 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-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 159721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).