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

C24H23F2N3OS — CID 90226280

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCC4)s3)cc12
InChIInChI=1S/C24H23F2N3OS/c1-14(29-7-3-4-8-29)21-5-6-22(31-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28)
InChIKeyOJLOEHJYVWJOOF-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.40
Rot. Bonds5

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

3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226280) has the molecular formula C24H23F2N3OS and a molecular weight of 439.53 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226280
Molecular FormulaC24H23F2N3OS
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCC4)s3)cc12
InChIInChI=1S/C24H23F2N3OS/c1-14(29-7-3-4-8-29)21-5-6-22(31-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28)
InChIKeyOJLOEHJYVWJOOF-UHFFFAOYSA-N
XLogP6.40
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 56.40
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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226280) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCCC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OJLOEHJYVWJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3OS/c1-14(29-7-3-4-8-29)21-5-6-22(31-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(1-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.53 g/mol, XLogP of 6.40, 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-pyrrolidin-1-ylethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).