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

C30H27F2N3O4S2 — CID 90226349

IUPAC4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C30H27F2N3O4S2/c1-19-3-6-23(7-4-19)41(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-8-5-22(40-28)17-34-9-11-39-12-10-34/h3-8,13-16,18H,9-12,17H2,1-2H3
InChIKeyZZLFOADIZJPAGD-UHFFFAOYSA-N
MW595.69 g/mol
LogP6.10
Rot. Bonds7

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

4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (PubChem CID 90226349) has the molecular formula C30H27F2N3O4S2 and a molecular weight of 595.69 g/mol. Its IUPAC name is 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
PubChem CID90226349
Molecular FormulaC30H27F2N3O4S2
Molecular Weight595.69 g/mol
Exact Mass595.14
IUPAC Name4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12
InChIInChI=1S/C30H27F2N3O4S2/c1-19-3-6-23(7-4-19)41(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-8-5-22(40-28)17-34-9-11-39-12-10-34/h3-8,13-16,18H,9-12,17H2,1-2H3
InChIKeyZZLFOADIZJPAGD-UHFFFAOYSA-N
XLogP6.10
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine (CID 90226349) is 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[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)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCOCC4)s3)cc12.
What is the InChIKey of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
The InChIKey is ZZLFOADIZJPAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4S2/c1-19-3-6-23(7-4-19)41(36,37)35-18-26(24-14-21(31)15-27(32)29(24)38-2)25-13-20(16-33-30(25)35)28-8-5-22(40-28)17-34-9-11-39-12-10-34/h3-8,13-16,18H,9-12,17H2,1-2H3.
What are the key properties of 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine?
4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine has a molecular weight of 595.69 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine is sourced from PubChem (CID 90226349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).