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

C24H23F2N3OS — CID 90220830

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C24H23F2N3OS/c1-30-23-18(10-16(25)11-21(23)26)20-13-28-24-19(20)9-15(12-27-24)22-6-5-17(31-22)14-29-7-3-2-4-8-29/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,27,28)
InChIKeyIAELVBXPXZTLQP-UHFFFAOYSA-N
MW439.53 g/mol
LogP6.23
Rot. Bonds5

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

3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90220830) 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-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90220830
Molecular FormulaC24H23F2N3OS
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C24H23F2N3OS/c1-30-23-18(10-16(25)11-21(23)26)20-13-28-24-19(20)9-15(12-27-24)22-6-5-17(31-22)14-29-7-3-2-4-8-29/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,27,28)
InChIKeyIAELVBXPXZTLQP-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
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-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90220830) is 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IAELVBXPXZTLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3OS/c1-30-23-18(10-16(25)11-21(23)26)20-13-28-24-19(20)9-15(12-27-24)22-6-5-17(31-22)14-29-7-3-2-4-8-29/h5-6,9-13H,2-4,7-8,14H2,1H3,(H,27,28).
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.53 g/mol, XLogP of 6.23, 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-(piperidin-1-ylmethyl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90220830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).