(3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C52H54BCl3F2N10O8S2 — CID 167661659

About (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

(3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 167661659) has the molecular formula C52H54BCl3F2N10O8S2 and a molecular weight of 1166.37 g/mol. Its IUPAC name is (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 167661659
• Molecular Formula: C52H54BCl3F2N10O8S2
• Molecular Weight: 1166.37 g/mol
• Exact Mass: 1164.27
• IUPAC Name: (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: C[C@@H]1COCCN1c1nc(Cl)nc(Cl)c1F.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(Cl)c(F)c(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1
• InChI: InChI=1S/C23H21ClFN5O3S.C20H23BN2O4S.C9H10Cl2FN3O/c1-14-3-5-16(6-4-14)34(31,32)30-10-8-18-17(7-9-26-22(18)30)21-27-20(24)19(25)23(28-21)29-11-12-33-13-15(29)2;1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-5-4-16-3-2-15(5)8-6(12)7(10)13-9(11)14-8/h3-10,15H,11-13H2,1-2H3;6-13H,1-5H3;5H,2-4H2,1H3/t15-;;5-/m1.1/s1
• InChIKey: SATGMGDQIQBBKB-OJUNGRRZSA-N
• XLogP: 9.08
• TPSA: 198.88 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.37
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 167661659) is (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is C[C@@H]1COCCN1c1nc(Cl)nc(Cl)c1F.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(Cl)c(F)c(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.

What is the InChIKey of (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is SATGMGDQIQBBKB-OJUNGRRZSA-N. The full InChI is InChI=1S/C23H21ClFN5O3S.C20H23BN2O4S.C9H10Cl2FN3O/c1-14-3-5-16(6-4-14)34(31,32)30-10-8-18-17(7-9-26-22(18)30)21-27-20(24)19(25)23(28-21)29-11-12-33-13-15(29)2;1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-5-4-16-3-2-15(5)8-6(12)7(10)13-9(11)14-8/h3-10,15H,11-13H2,1-2H3;6-13H,1-5H3;5H,2-4H2,1H3/t15-;;5-/m1.1/s1.

What are the key properties of (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

(3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1166.37 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-chloro-5-fluoro-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-(2,6-dichloro-5-fluoropyrimidin-4-yl)-3-methylmorpholine;1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 167661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).