N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide

C26H20FN5O4S — CID 146302404

IUPACN-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOC1=NC=C(C=N1)C2=CC3=C(NC=C3C(=O)C4=C(C(=CC=C4)NS(=O)(=O)CC5=CC=CC=C5)F)N=C2
InChIInChI=1S/C26H20FN5O4S/c1-36-26-30-12-18(13-31-26)17-10-20-21(14-29-25(20)28-11-17)24(33)19-8-5-9-22(23(19)27)32-37(34,35)15-16-6-3-2-4-7-16/h2-14,32H,15H2,1H3,(H,28,29)
InChIKeyVNUCFYAGMGVERJ-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.40
Rot. Bonds8

About N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide

N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 146302404) has the molecular formula C26H20FN5O4S and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
PubChem CID146302404
Molecular FormulaC26H20FN5O4S
Molecular Weight517.50 g/mol
Exact Mass517.12
IUPAC NameN-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
SMILESCOC1=NC=C(C=N1)C2=CC3=C(NC=C3C(=O)C4=C(C(=CC=C4)NS(=O)(=O)CC5=CC=CC=C5)F)N=C2
InChIInChI=1S/C26H20FN5O4S/c1-36-26-30-12-18(13-31-26)17-10-20-21(14-29-25(20)28-11-17)24(33)19-8-5-9-22(23(19)27)32-37(34,35)15-16-6-3-2-4-7-16/h2-14,32H,15H2,1H3,(H,28,29)
InChIKeyVNUCFYAGMGVERJ-UHFFFAOYSA-N
XLogP3.40
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity875

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide (CID 146302404) is N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide is COC1=NC=C(C=N1)C2=CC3=C(NC=C3C(=O)C4=C(C(=CC=C4)NS(=O)(=O)CC5=CC=CC=C5)F)N=C2.
What is the InChIKey of N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is VNUCFYAGMGVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S/c1-36-26-30-12-18(13-31-26)17-10-20-21(14-29-25(20)28-11-17)24(33)19-8-5-9-22(23(19)27)32-37(34,35)15-16-6-3-2-4-7-16/h2-14,32H,15H2,1H3,(H,28,29).
What are the key properties of N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide?
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 517.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 146302404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).