N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate

C70H62Cl2F4N6O16S3 — CID 167628128

About N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate (PubChem CID 167628128) has the molecular formula C70H62Cl2F4N6O16S3 and a molecular weight of 1486.39 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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate
• PubChem CID: 167628128
• Molecular Formula: C70H62Cl2F4N6O16S3
• Molecular Weight: 1486.39 g/mol
• Exact Mass: 1484.27
• IUPAC Name: N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate
• SMILES: CC1(C)OCC(COc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)Cc6ccccc6)c5F)c4c3)c(Cl)c2)O1.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(OCC(O)CO)cc3Cl)cc12
• InChI: InChI=1S/C33H28ClF2N3O6S.C30H24ClF2N3O6S.C7H8O3S.H2O/c1-33(2)44-17-22(45-33)16-43-21-8-9-23(26(34)13-21)20-12-24-25(15-38-32(24)37-14-20)31(40)29-27(35)10-11-28(30(29)36)39-46(41,42)18-19-6-4-3-5-7-19;31-24-11-20(42-15-19(38)14-37)6-7-21(24)18-10-22-23(13-35-30(22)34-12-18)29(39)27-25(32)8-9-26(28(27)33)36-43(40,41)16-17-4-2-1-3-5-17;1-6-2-4-7(5-3-6)11(8,9)10;/h3-15,22,39H,16-18H2,1-2H3,(H,37,38);1-13,19,36-38H,14-16H2,(H,34,35);2-5H,1H3,(H,8,9,10);1H2
• InChIKey: PSAAQCPWLXDGIH-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 347.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.39
LogP ≤ 5	12.35
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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate (CID 167628128) is N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate is CC1(C)OCC(COc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)Cc6ccccc6)c5F)c4c3)c(Cl)c2)O1.Cc1ccc(S(=O)(=O)O)cc1.O.O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3ccc(OCC(O)CO)cc3Cl)cc12.

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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate?

The InChIKey is PSAAQCPWLXDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF2N3O6S.C30H24ClF2N3O6S.C7H8O3S.H2O/c1-33(2)44-17-22(45-33)16-43-21-8-9-23(26(34)13-21)20-12-24-25(15-38-32(24)37-14-20)31(40)29-27(35)10-11-28(30(29)36)39-46(41,42)18-19-6-4-3-5-7-19;31-24-11-20(42-15-19(38)14-37)6-7-21(24)18-10-22-23(13-35-30(22)34-12-18)29(39)27-25(32)8-9-26(28(27)33)36-43(40,41)16-17-4-2-1-3-5-17;1-6-2-4-7(5-3-6)11(8,9)10;/h3-15,22,39H,16-18H2,1-2H3,(H,37,38);1-13,19,36-38H,14-16H2,(H,34,35);2-5H,1H3,(H,8,9,10);1H2.

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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate?

N-[3-[5-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate has a molecular weight of 1486.39 g/mol, XLogP of 12.35, 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]-1-phenylmethanesulfonamide;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]-1-phenylmethanesulfonamide;4-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 167628128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).