N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

C26H26F2N4O6S — CID 67156256

IUPACN-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OCC(O)CO)c4)cc3c2)c1F
InChIInChI=1S/C26H26F2N4O6S/c1-2-8-39(36,37)32-21-7-6-20(27)23(24(21)28)26(35)30-17-9-16-11-22(31-25(16)29-12-17)15-4-3-5-19(10-15)38-14-18(34)13-33/h3-7,9-12,18,32-34H,2,8,13-14H2,1H3,(H,29,31)(H,30,35)
InChIKeyGRAUJKWWSIHGDV-UHFFFAOYSA-N
MW560.58 g/mol
LogP3.64
Rot. Bonds11

About N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide

N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (PubChem CID 67156256) has the molecular formula C26H26F2N4O6S and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
PubChem CID67156256
Molecular FormulaC26H26F2N4O6S
Molecular Weight560.58 g/mol
Exact Mass560.15
IUPAC NameN-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OCC(O)CO)c4)cc3c2)c1F
InChIInChI=1S/C26H26F2N4O6S/c1-2-8-39(36,37)32-21-7-6-20(27)23(24(21)28)26(35)30-17-9-16-11-22(31-25(16)29-12-17)15-4-3-5-19(10-15)38-14-18(34)13-33/h3-7,9-12,18,32-34H,2,8,13-14H2,1H3,(H,29,31)(H,30,35)
InChIKeyGRAUJKWWSIHGDV-UHFFFAOYSA-N
XLogP3.64
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide (CID 67156256) is N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(OCC(O)CO)c4)cc3c2)c1F.
What is the InChIKey of N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is GRAUJKWWSIHGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O6S/c1-2-8-39(36,37)32-21-7-6-20(27)23(24(21)28)26(35)30-17-9-16-11-22(31-25(16)29-12-17)15-4-3-5-19(10-15)38-14-18(34)13-33/h3-7,9-12,18,32-34H,2,8,13-14H2,1H3,(H,29,31)(H,30,35).
What are the key properties of N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide?
N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 560.58 g/mol, XLogP of 3.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,3-dihydroxypropoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,6-difluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 67156256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).