3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole

C26H23ClN6O — CID 67257169

IUPAC3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(-c3cnon3)c2)c2c(Cl)ccnc21
InChIInChI=1S/C26H23ClN6O/c1-32-25(17-5-7-20(8-6-17)33-13-11-28-12-14-33)23(24-21(27)9-10-29-26(24)32)19-4-2-3-18(15-19)22-16-30-34-31-22/h2-10,15-16,28H,11-14H2,1H3
InChIKeyCQXCRJHVBSLUHJ-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.02
Rot. Bonds4

About 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole

3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole (PubChem CID 67257169) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole
PubChem CID67257169
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC Name3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(-c3cnon3)c2)c2c(Cl)ccnc21
InChIInChI=1S/C26H23ClN6O/c1-32-25(17-5-7-20(8-6-17)33-13-11-28-12-14-33)23(24-21(27)9-10-29-26(24)32)19-4-2-3-18(15-19)22-16-30-34-31-22/h2-10,15-16,28H,11-14H2,1H3
InChIKeyCQXCRJHVBSLUHJ-UHFFFAOYSA-N
XLogP5.02
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole?
The IUPAC name of 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole (CID 67257169) is 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2cccc(-c3cnon3)c2)c2c(Cl)ccnc21.
What is the InChIKey of 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole?
The InChIKey is CQXCRJHVBSLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-32-25(17-5-7-20(8-6-17)33-13-11-28-12-14-33)23(24-21(27)9-10-29-26(24)32)19-4-2-3-18(15-19)22-16-30-34-31-22/h2-10,15-16,28H,11-14H2,1H3.
What are the key properties of 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole?
3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole has a molecular weight of 470.96 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,2,5-oxadiazole is sourced from PubChem (CID 67257169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).