[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone

C23H19N7O4S — CID 45270783

IUPAC[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C23H19N7O4S/c31-23(16-3-2-7-24-14-16)29-11-9-28(10-12-29)17-13-20-18(25-15-17)6-8-30(20)35(32,33)21-5-1-4-19-22(21)27-34-26-19/h1-8,13-15H,9-12H2
InChIKeyWRYJHOBTINUUEH-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.17
Rot. Bonds4

About [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone

[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 45270783) has the molecular formula C23H19N7O4S and a molecular weight of 489.52 g/mol. Its IUPAC name is [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID45270783
Molecular FormulaC23H19N7O4S
Molecular Weight489.52 g/mol
Exact Mass489.12
IUPAC Name[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIInChI=1S/C23H19N7O4S/c31-23(16-3-2-7-24-14-16)29-11-9-28(10-12-29)17-13-20-18(25-15-17)6-8-30(20)35(32,33)21-5-1-4-19-22(21)27-34-26-19/h1-8,13-15H,9-12H2
InChIKeyWRYJHOBTINUUEH-UHFFFAOYSA-N
XLogP2.17
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone (CID 45270783) is [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1.
What is the InChIKey of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is WRYJHOBTINUUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O4S/c31-23(16-3-2-7-24-14-16)29-11-9-28(10-12-29)17-13-20-18(25-15-17)6-8-30(20)35(32,33)21-5-1-4-19-22(21)27-34-26-19/h1-8,13-15H,9-12H2.
What are the key properties of [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone?
[4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 489.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-6-yl]piperazin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 45270783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).