N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C32H33F3N6O3S — CID 146502454

IUPACN-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CNC5)C4)cc3)cc12
InChIInChI=1S/C32H33F3N6O3S/c33-24-8-10-41(18-24)45(43,44)39-28-6-5-27(34)29(30(28)35)31(42)26-15-38-32-25(26)11-22(14-37-32)20-1-3-21(4-2-20)23-16-40(17-23)9-7-19-12-36-13-19/h1-6,11,14-15,19,23-24,36,39H,7-10,12-13,16-18H2,(H,37,38)
InChIKeyKMDCHYQMVOAZAY-UHFFFAOYSA-N
MW638.72 g/mol
LogP4.45
Rot. Bonds10

About N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 146502454) has the molecular formula C32H33F3N6O3S and a molecular weight of 638.72 g/mol. Its IUPAC name is N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID146502454
Molecular FormulaC32H33F3N6O3S
Molecular Weight638.72 g/mol
Exact Mass638.23
IUPAC NameN-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CNC5)C4)cc3)cc12
InChIInChI=1S/C32H33F3N6O3S/c33-24-8-10-41(18-24)45(43,44)39-28-6-5-27(34)29(30(28)35)31(42)26-15-38-32-25(26)11-22(14-37-32)20-1-3-21(4-2-20)23-16-40(17-23)9-7-19-12-36-13-19/h1-6,11,14-15,19,23-24,36,39H,7-10,12-13,16-18H2,(H,37,38)
InChIKeyKMDCHYQMVOAZAY-UHFFFAOYSA-N
XLogP4.45
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Related Compounds

Plx8394
CID 90116675
Plx4032
CID 53438230
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
N-[2,4-difluoro-3-(5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 49779385
4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 49779658
N-[3-[(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-1-propanesulfonamide
CID 49779976
2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56672171
Vemurafenib impurity 5
CID 58087865
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164663
1-[3-(4-Amino-7-cyclopentyl-7H-pyrrolo[23-d]pyrimidine-5-carbonyl)-phenyl]-3-(2,6-difluoro-phenyl)-urea
CID 67219716
N-(3-(5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl)-1-phenylmethanesulfonamide
CID 156635829

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 146502454) is N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2ncc(-c3ccc(C4CN(CCC5CNC5)C4)cc3)cc12.
What is the InChIKey of N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is KMDCHYQMVOAZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3S/c33-24-8-10-41(18-24)45(43,44)39-28-6-5-27(34)29(30(28)35)31(42)26-15-38-32-25(26)11-22(14-37-32)20-1-3-21(4-2-20)23-16-40(17-23)9-7-19-12-36-13-19/h1-6,11,14-15,19,23-24,36,39H,7-10,12-13,16-18H2,(H,37,38).
What are the key properties of N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 638.72 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[4-[1-[2-(azetidin-3-yl)ethyl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 146502454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).