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

C24H23F2N3O2S — CID 90226279

IUPAC4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCOCC4)s3)cc12
InChIInChI=1S/C24H23F2N3O2S/c1-14(29-5-7-31-8-6-29)21-3-4-22(32-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h3-4,9-14H,5-8H2,1-2H3,(H,27,28)
InChIKeyGSTPVHNPEONYQN-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.64
Rot. Bonds5

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

4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (PubChem CID 90226279) has the molecular formula C24H23F2N3O2S and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
PubChem CID90226279
Molecular FormulaC24H23F2N3O2S
Molecular Weight455.53 g/mol
Exact Mass455.15
IUPAC Name4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCOCC4)s3)cc12
InChIInChI=1S/C24H23F2N3O2S/c1-14(29-5-7-31-8-6-29)21-3-4-22(32-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h3-4,9-14H,5-8H2,1-2H3,(H,27,28)
InChIKeyGSTPVHNPEONYQN-UHFFFAOYSA-N
XLogP5.64
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The IUPAC name of 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine (CID 90226279) is 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine.
What is the SMILES notation for 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The canonical SMILES for 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is COc1c(F)cc(F)cc1-c1c[nH]c2ncc(-c3ccc(C(C)N4CCOCC4)s3)cc12.
What is the InChIKey of 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
The InChIKey is GSTPVHNPEONYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S/c1-14(29-5-7-31-8-6-29)21-3-4-22(32-21)15-9-18-19(13-28-24(18)27-12-15)17-10-16(25)11-20(26)23(17)30-2/h3-4,9-14H,5-8H2,1-2H3,(H,27,28).
What are the key properties of 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine?
4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine has a molecular weight of 455.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]ethyl]morpholine is sourced from PubChem (CID 90226279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).