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

C30H26F3N5O4S — CID 58368892

IUPACN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1
InChIInChI=1S/C30H26F3N5O4S/c1-38(2)11-4-12-42-26-10-7-18(15-34-26)19-13-22-23(17-36-30(22)35-16-19)29(39)27-24(32)8-9-25(28(27)33)37-43(40,41)21-6-3-5-20(31)14-21/h3,5-10,13-17,37H,4,11-12H2,1-2H3,(H,35,36)
InChIKeyZBECCQCXKMNFLV-UHFFFAOYSA-N
MW609.63 g/mol
LogP5.40
Rot. Bonds11

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

N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368892) has the molecular formula C30H26F3N5O4S and a molecular weight of 609.63 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]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
PubChem CID58368892
Molecular FormulaC30H26F3N5O4S
Molecular Weight609.63 g/mol
Exact Mass609.17
IUPAC NameN-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
SMILESCN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)c4F)c3c2)cn1
InChIInChI=1S/C30H26F3N5O4S/c1-38(2)11-4-12-42-26-10-7-18(15-34-26)19-13-22-23(17-36-30(22)35-16-19)29(39)27-24(32)8-9-25(28(27)33)37-43(40,41)21-6-3-5-20(31)14-21/h3,5-10,13-17,37H,4,11-12H2,1-2H3,(H,35,36)
InChIKeyZBECCQCXKMNFLV-UHFFFAOYSA-N
XLogP5.40
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide (CID 58368892) is N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide.
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]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide is CN(C)CCCOc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cccc(F)c5)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]-3-fluorobenzenesulfonamide?
The InChIKey is ZBECCQCXKMNFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4S/c1-38(2)11-4-12-42-26-10-7-18(15-34-26)19-13-22-23(17-36-30(22)35-16-19)29(39)27-24(32)8-9-25(28(27)33)37-43(40,41)21-6-3-5-20(31)14-21/h3,5-10,13-17,37H,4,11-12H2,1-2H3,(H,35,36).
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]-3-fluorobenzenesulfonamide?
N-[3-[5-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide has a molecular weight of 609.63 g/mol, XLogP of 5.40, 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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).