N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate

C62H70Cl2F4N6O16S3 — CID 167614241

About N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate (PubChem CID 167614241) has the molecular formula C62H70Cl2F4N6O16S3 and a molecular weight of 1398.37 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate
• PubChem CID: 167614241
• Molecular Formula: C62H70Cl2F4N6O16S3
• Molecular Weight: 1398.37 g/mol
• Exact Mass: 1396.33
• IUPAC Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC(O)CO)cc4Cl)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5COC(C)(C)O5)cc4Cl)cc23)c1F.Cc1ccc(S(=O)(=O)O)cc1.O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H28ClF2N3O6S.C26H24ClF2N3O6S.C7H8O3S.H2O.4H2/c1-4-9-42(37,38)35-24-8-7-23(31)25(26(24)32)27(36)21-13-34-28-20(21)10-16(12-33-28)19-6-5-17(11-22(19)30)39-14-18-15-40-29(2,3)41-18;1-2-7-39(36,37)32-22-6-5-21(28)23(24(22)29)25(35)19-11-31-26-18(19)8-14(10-30-26)17-4-3-16(9-20(17)27)38-13-15(34)12-33;1-6-2-4-7(5-3-6)11(8,9)10;;;;;/h5-8,10-13,18,35H,4,9,14-15H2,1-3H3,(H,33,34);3-6,8-11,15,32-34H,2,7,12-13H2,1H3,(H,30,31);2-5H,1H3,(H,8,9,10);1H2;4*1H
• InChIKey: CZDFGMNLOVLCBT-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 347.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.37
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate?

The IUPAC name of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate (CID 167614241) is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate.

What is the SMILES notation for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate?

The canonical SMILES for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC(O)CO)cc4Cl)cc23)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(OCC5COC(C)(C)O5)cc4Cl)cc23)c1F.Cc1ccc(S(=O)(=O)O)cc1.O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate?

The InChIKey is CZDFGMNLOVLCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N3O6S.C26H24ClF2N3O6S.C7H8O3S.H2O.4H2/c1-4-9-42(37,38)35-24-8-7-23(31)25(26(24)32)27(36)21-13-34-28-20(21)10-16(12-33-28)19-6-5-17(11-22(19)30)39-14-18-15-40-29(2,3)41-18;1-2-7-39(36,37)32-22-6-5-21(28)23(24(22)29)25(35)19-11-31-26-18(19)8-14(10-30-26)17-4-3-16(9-20(17)27)38-13-15(34)12-33;1-6-2-4-7(5-3-6)11(8,9)10;;;;;/h5-8,10-13,18,35H,4,9,14-15H2,1-3H3,(H,33,34);3-6,8-11,15,32-34H,2,7,12-13H2,1H3,(H,30,31);2-5H,1H3,(H,8,9,10);1H2;4*1H.

What are the key properties of N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate?

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate has a molecular weight of 1398.37 g/mol, XLogP of 11.75, 22 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;4-methylbenzenesulfonic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 167614241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).