N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C26H21F2N5O4S — CID 52948798

IUPACN-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1OC
InChIInChI=1S/C26H21F2N5O4S/c1-36-22-5-3-14(9-23(22)37-2)19-13-32-26-18(19)7-15(12-31-26)16-8-21(25(29)30-11-16)33-38(34,35)24-6-4-17(27)10-20(24)28/h3-13,33H,1-2H3,(H2,29,30)(H,31,32)
InChIKeyJGSUKBJQWGBWBF-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.97
Rot. Bonds7

About N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 52948798) has the molecular formula C26H21F2N5O4S and a molecular weight of 537.55 g/mol. Its IUPAC name is N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID52948798
Molecular FormulaC26H21F2N5O4S
Molecular Weight537.55 g/mol
Exact Mass537.13
IUPAC NameN-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1OC
InChIInChI=1S/C26H21F2N5O4S/c1-36-22-5-3-14(9-23(22)37-2)19-13-32-26-18(19)7-15(12-31-26)16-8-21(25(29)30-11-16)33-38(34,35)24-6-4-17(27)10-20(24)28/h3-13,33H,1-2H3,(H2,29,30)(H,31,32)
InChIKeyJGSUKBJQWGBWBF-UHFFFAOYSA-N
XLogP4.97
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 52948798) is N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)cc1OC.
What is the InChIKey of N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JGSUKBJQWGBWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4S/c1-36-22-5-3-14(9-23(22)37-2)19-13-32-26-18(19)7-15(12-31-26)16-8-21(25(29)30-11-16)33-38(34,35)24-6-4-17(27)10-20(24)28/h3-13,33H,1-2H3,(H2,29,30)(H,31,32).
What are the key properties of N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 537.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 52948798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).