4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine

C34H36FN5O5S — CID 90029024

IUPAC4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(-c4cnn(CCN5CCOCC5)c4)cnc32)cc1
InChIInChI=1S/C34H36FN5O5S/c1-24-2-5-29(6-3-24)46(41,42)40-23-31(25-4-7-33(32(35)19-25)45-28-8-14-43-15-9-28)30-18-26(20-36-34(30)40)27-21-37-39(22-27)11-10-38-12-16-44-17-13-38/h2-7,18-23,28H,8-17H2,1H3
InChIKeySMDJIUNMOFTJKI-UHFFFAOYSA-N
MW645.76 g/mol
LogP5.14
Rot. Bonds9

About 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine

4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 90029024) has the molecular formula C34H36FN5O5S and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
PubChem CID90029024
Molecular FormulaC34H36FN5O5S
Molecular Weight645.76 g/mol
Exact Mass645.24
IUPAC Name4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(-c4cnn(CCN5CCOCC5)c4)cnc32)cc1
InChIInChI=1S/C34H36FN5O5S/c1-24-2-5-29(6-3-24)46(41,42)40-23-31(25-4-7-33(32(35)19-25)45-28-8-14-43-15-9-28)30-18-26(20-36-34(30)40)27-21-37-39(22-27)11-10-38-12-16-44-17-13-38/h2-7,18-23,28H,8-17H2,1H3
InChIKeySMDJIUNMOFTJKI-UHFFFAOYSA-N
XLogP5.14
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine (CID 90029024) is 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(OC4CCOCC4)c(F)c3)c3cc(-c4cnn(CCN5CCOCC5)c4)cnc32)cc1.
What is the InChIKey of 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine?
The InChIKey is SMDJIUNMOFTJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O5S/c1-24-2-5-29(6-3-24)46(41,42)40-23-31(25-4-7-33(32(35)19-25)45-28-8-14-43-15-9-28)30-18-26(20-36-34(30)40)27-21-37-39(22-27)11-10-38-12-16-44-17-13-38/h2-7,18-23,28H,8-17H2,1H3.
What are the key properties of 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine?
4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 645.76 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 90029024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).