N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C30H25F4N5O4S — CID 53262399

IUPACN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)cn1
InChIInChI=1S/C30H25F4N5O4S/c1-39(2)10-3-11-43-26-9-4-17(14-35-26)18-12-20-21(16-37-30(20)36-15-18)29(40)27-23(33)7-8-24(28(27)34)38-44(41,42)25-13-19(31)5-6-22(25)32/h4-9,12-16,38H,3,10-11H2,1-2H3,(H,36,37)
InChIKeyAHCGLVHRLSPGFH-UHFFFAOYSA-N
MW627.62 g/mol
LogP5.54
Rot. Bonds11

About N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53262399) has the molecular formula C30H25F4N5O4S and a molecular weight of 627.62 g/mol. Its IUPAC name is N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53262399
Molecular FormulaC30H25F4N5O4S
Molecular Weight627.62 g/mol
Exact Mass627.16
IUPAC NameN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)cn1
InChIInChI=1S/C30H25F4N5O4S/c1-39(2)10-3-11-43-26-9-4-17(14-35-26)18-12-20-21(16-37-30(20)36-15-18)29(40)27-23(33)7-8-24(28(27)34)38-44(41,42)25-13-19(31)5-6-22(25)32/h4-9,12-16,38H,3,10-11H2,1-2H3,(H,36,37)
InChIKeyAHCGLVHRLSPGFH-UHFFFAOYSA-N
XLogP5.54
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53262399) is N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)cn1.
What is the InChIKey of N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is AHCGLVHRLSPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O4S/c1-39(2)10-3-11-43-26-9-4-17(14-35-26)18-12-20-21(16-37-30(20)36-15-18)29(40)27-23(33)7-8-24(28(27)34)38-44(41,42)25-13-19(31)5-6-22(25)32/h4-9,12-16,38H,3,10-11H2,1-2H3,(H,36,37).
What are the key properties of N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 627.62 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53262399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).