N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C26H17F4N5O5S — CID 53262594

IUPACN-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1
InChIInChI=1S/C26H17F4N5O5S/c1-39-25-15(10-33-26(34-25)40-2)12-7-14-16(11-32-24(14)31-9-12)23(36)21-18(29)5-6-19(22(21)30)35-41(37,38)20-8-13(27)3-4-17(20)28/h3-11,35H,1-2H3,(H,31,32)
InChIKeyIVLBGQJHIMHYQN-UHFFFAOYSA-N
MW587.51 g/mol
LogP4.63
Rot. Bonds8

About N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53262594) has the molecular formula C26H17F4N5O5S and a molecular weight of 587.51 g/mol. Its IUPAC name is N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53262594
Molecular FormulaC26H17F4N5O5S
Molecular Weight587.51 g/mol
Exact Mass587.09
IUPAC NameN-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1
InChIInChI=1S/C26H17F4N5O5S/c1-39-25-15(10-33-26(34-25)40-2)12-7-14-16(11-32-24(14)31-9-12)23(36)21-18(29)5-6-19(22(21)30)35-41(37,38)20-8-13(27)3-4-17(20)28/h3-11,35H,1-2H3,(H,31,32)
InChIKeyIVLBGQJHIMHYQN-UHFFFAOYSA-N
XLogP4.63
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.51
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 53262594) is N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is COc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)c3c2)c(OC)n1.
What is the InChIKey of N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is IVLBGQJHIMHYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O5S/c1-39-25-15(10-33-26(34-25)40-2)12-7-14-16(11-32-24(14)31-9-12)23(36)21-18(29)5-6-19(22(21)30)35-41(37,38)20-8-13(27)3-4-17(20)28/h3-11,35H,1-2H3,(H,31,32).
What are the key properties of N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 587.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,4-dimethoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53262594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).