4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

C23H21F2N3O2S — CID 90226218

IUPAC4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C23H21F2N3O2S/c1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-3-2-16(31-21)13-28-4-6-30-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,26,27)
InChIKeyLRLKHNZXMTYJRH-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.08
Rot. Bonds5

About 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine

4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90226218) has the molecular formula C23H21F2N3O2S and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
PubChem CID90226218
Molecular FormulaC23H21F2N3O2S
Molecular Weight441.50 g/mol
Exact Mass441.13
IUPAC Name4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C23H21F2N3O2S/c1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-3-2-16(31-21)13-28-4-6-30-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,26,27)
InChIKeyLRLKHNZXMTYJRH-UHFFFAOYSA-N
XLogP5.08
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 90226218) is 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.
What is the InChIKey of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The InChIKey is LRLKHNZXMTYJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c1-29-22-17(9-15(24)10-20(22)25)19-12-27-23-18(19)8-14(11-26-23)21-3-2-16(31-21)13-28-4-6-30-7-5-28/h2-3,8-12H,4-7,13H2,1H3,(H,26,27).
What are the key properties of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 441.50 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90226218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).