3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

C25H25F2N3OS — CID 90226283

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12
InChIInChI=1S/C25H25F2N3OS/c1-15(30-8-4-3-5-9-30)22-6-7-23(32-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)31-2/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,28,29)
InChIKeyRTSMDMIHPSICOW-UHFFFAOYSA-N
MW453.56 g/mol
LogP6.79
Rot. Bonds5

About 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine

3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226283) has the molecular formula C25H25F2N3OS and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226283
Molecular FormulaC25H25F2N3OS
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12
InChIInChI=1S/C25H25F2N3OS/c1-15(30-8-4-3-5-9-30)22-6-7-23(32-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)31-2/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,28,29)
InChIKeyRTSMDMIHPSICOW-UHFFFAOYSA-N
XLogP6.79
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 56.79
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-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226283) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RTSMDMIHPSICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3OS/c1-15(30-8-4-3-5-9-30)22-6-7-23(32-22)16-10-19-20(14-29-25(19)28-13-16)18-11-17(26)12-21(27)24(18)31-2/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,28,29).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 453.56 g/mol, XLogP of 6.79, 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-piperidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).