3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C25H26F2N4OS — CID 90226285

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCN(C)CC4)s3)cc12
InChIInChI=1S/C25H26F2N4OS/c1-15(31-8-6-30(2)7-9-31)22-4-5-23(33-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)32-3/h4-5,10-15H,6-9H2,1-3H3,(H,28,29)
InChIKeyJNADBIUJXSYBEU-UHFFFAOYSA-N
MW468.57 g/mol
LogP5.55
Rot. Bonds5

About 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226285) has the molecular formula C25H26F2N4OS and a molecular weight of 468.57 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226285
Molecular FormulaC25H26F2N4OS
Molecular Weight468.57 g/mol
Exact Mass468.18
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCN(C)CC4)s3)cc12
InChIInChI=1S/C25H26F2N4OS/c1-15(31-8-6-30(2)7-9-31)22-4-5-23(33-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)32-3/h4-5,10-15H,6-9H2,1-3H3,(H,28,29)
InChIKeyJNADBIUJXSYBEU-UHFFFAOYSA-N
XLogP5.55
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226285) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCN(C)CC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JNADBIUJXSYBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4OS/c1-15(31-8-6-30(2)7-9-31)22-4-5-23(33-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)32-3/h4-5,10-15H,6-9H2,1-3H3,(H,28,29).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 468.57 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperazin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).