4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen — IUPAC name, SMILES, InChIKey & properties

Name: 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen

4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen (PubChem CID 167608662) has the molecular formula C67H72BBrCl2F4N8O11S2 and a molecular weight of 1467.11 g/mol. Its IUPAC name is 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen.

Molecular Properties

Compound Name	4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen
PubChem CID	167608662
Molecular Formula	C67H72BBrCl2F4N8O11S2
Molecular Weight	1467.11 g/mol
Exact Mass	1464.34
IUPAC Name	4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen
SMILES	Brc1ccc(N2CCOCC2)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.[H][H].[H][H].[H][H]
InChI	InChI=1S/C30H28BCl2F2N3O6S.C27H26F2N4O4S.C10H12BrNO.3H2/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31;1-2-13-38(35,36)32-23-8-7-22(28)24(25(23)29)26(34)21-16-31-27-20(21)14-18(15-30-27)17-3-5-19(6-4-17)33-9-11-37-12-10-33;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;;/h7-11,13-15,37H,6,12H2,1-5H3;3-8,14-16,32H,2,9-13H2,1H3,(H,30,31);1-4H,5-8H2;3*1H
InChIKey	KSPYUAQVUOZGGZ-UHFFFAOYSA-N
XLogP	13.74
TPSA	233.45 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	17
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.11
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The IUPAC name of 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen (CID 167608662) is 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen.

What is the SMILES notation for 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The canonical SMILES for 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen is Brc1ccc(N2CCOCC2)cc1.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(B4OC(C)(C)C(C)(C)O4)cc23)c1F.[H][H].[H][H].[H][H].

What is the InChIKey of 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

The InChIKey is KSPYUAQVUOZGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BCl2F2N3O6S.C27H26F2N4O4S.C10H12BrNO.3H2/c1-6-12-45(41,42)37-22-11-10-21(34)24(25(22)35)26(39)18-15-38(28(40)23-19(32)8-7-9-20(23)33)27-17(18)13-16(14-36-27)31-43-29(2,3)30(4,5)44-31;1-2-13-38(35,36)32-23-8-7-22(28)24(25(23)29)26(34)21-16-31-27-20(21)14-18(15-30-27)17-3-5-19(6-4-17)33-9-11-37-12-10-33;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;;;/h7-11,13-15,37H,6,12H2,1-5H3;3-8,14-16,32H,2,9-13H2,1H3,(H,30,31);1-4H,5-8H2;3*1H.

What are the key properties of 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen?

Where does this data come from?

All data for 4-(4-bromophenyl)morpholine;N-[3-[1-(2,6-dichlorobenzoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[2,4-difluoro-3-[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide;molecular hydrogen is sourced from PubChem (CID 167608662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).