N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide

C31H27FN4O4S — CID 24956309

IUPACN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Oc2cnc3[nH]c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H27FN4O4S/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37)
InChIKeyUQYSMIRQHWYHNQ-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.74
Rot. Bonds7

About N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide

N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide (PubChem CID 24956309) has the molecular formula C31H27FN4O4S and a molecular weight of 570.65 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
PubChem CID24956309
Molecular FormulaC31H27FN4O4S
Molecular Weight570.65 g/mol
Exact Mass570.17
IUPAC NameN-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide
SMILESO=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Oc2cnc3[nH]c(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H27FN4O4S/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37)
InChIKeyUQYSMIRQHWYHNQ-UHFFFAOYSA-N
XLogP5.74
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide (CID 24956309) is N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide is O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(Oc2cnc3[nH]c(-c4ccccc4)cc3c2)c1.
What is the InChIKey of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide?
The InChIKey is UQYSMIRQHWYHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4S/c32-24-9-11-28(12-10-24)41(38,39)36-15-13-25(14-16-36)34-31(37)22-7-4-8-26(17-22)40-27-18-23-19-29(35-30(23)33-20-27)21-5-2-1-3-6-21/h1-12,17-20,25H,13-16H2,(H,33,35)(H,34,37).
What are the key properties of N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide?
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide has a molecular weight of 570.65 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3-[(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]benzamide is sourced from PubChem (CID 24956309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).