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

C29H17F4N5O4S — CID 58368896

IUPACN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C29H17F4N5O4S/c1-14(39)38-24-7-2-15(8-17(24)12-36-38)16-9-19-20(13-35-29(19)34-11-16)28(40)26-22(32)5-6-23(27(26)33)37-43(41,42)25-10-18(30)3-4-21(25)31/h2-13,37H,1H3,(H,34,35)
InChIKeyLKEKTXMZWROKDM-UHFFFAOYSA-N
MW607.55 g/mol
LogP5.83
Rot. Bonds6

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

N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 58368896) has the molecular formula C29H17F4N5O4S and a molecular weight of 607.55 g/mol. Its IUPAC name is N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
PubChem CID58368896
Molecular FormulaC29H17F4N5O4S
Molecular Weight607.55 g/mol
Exact Mass607.09
IUPAC NameN-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
SMILESCC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21
InChIInChI=1S/C29H17F4N5O4S/c1-14(39)38-24-7-2-15(8-17(24)12-36-38)16-9-19-20(13-35-29(19)34-11-16)28(40)26-22(32)5-6-23(27(26)33)37-43(41,42)25-10-18(30)3-4-21(25)31/h2-13,37H,1H3,(H,34,35)
InChIKeyLKEKTXMZWROKDM-UHFFFAOYSA-N
XLogP5.83
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.55
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 58368896) is N-[3-[5-(1-acetylindazol-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-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is CC(=O)n1ncc2cc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cc(F)ccc6F)c5F)c4c3)ccc21.
What is the InChIKey of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is LKEKTXMZWROKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F4N5O4S/c1-14(39)38-24-7-2-15(8-17(24)12-36-38)16-9-19-20(13-35-29(19)34-11-16)28(40)26-22(32)5-6-23(27(26)33)37-43(41,42)25-10-18(30)3-4-21(25)31/h2-13,37H,1H3,(H,34,35).
What are the key properties of N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?
N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 607.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-acetylindazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 58368896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).