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

C26H27F2N3OS — CID 90226284

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCC(C)CC4)s3)cc12
InChIInChI=1S/C26H27F2N3OS/c1-15-6-8-31(9-7-15)16(2)23-4-5-24(33-23)17-10-20-21(14-30-26(20)29-13-17)19-11-18(27)12-22(28)25(19)32-3/h4-5,10-16H,6-9H2,1-3H3,(H,29,30)
InChIKeyUBHBAENOIHUJAI-UHFFFAOYSA-N
MW467.59 g/mol
LogP7.04
Rot. Bonds5

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

3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226284) has the molecular formula C26H27F2N3OS and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-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-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226284
Molecular FormulaC26H27F2N3OS
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCC(C)CC4)s3)cc12
InChIInChI=1S/C26H27F2N3OS/c1-15-6-8-31(9-7-15)16(2)23-4-5-24(33-23)17-10-20-21(14-30-26(20)29-13-17)19-11-18(27)12-22(28)25(19)32-3/h4-5,10-16H,6-9H2,1-3H3,(H,29,30)
InChIKeyUBHBAENOIHUJAI-UHFFFAOYSA-N
XLogP7.04
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-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-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226284) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCC(C)CC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is UBHBAENOIHUJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3OS/c1-15-6-8-31(9-7-15)16(2)23-4-5-24(33-23)17-10-20-21(14-30-26(20)29-13-17)19-11-18(27)12-22(28)25(19)32-3/h4-5,10-16H,6-9H2,1-3H3,(H,29,30).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 467.59 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-[1-(4-methylpiperidin-1-yl)ethyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).