4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

C27H27F2N5O3S — CID 59238819

IUPAC4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H27F2N5O3S/c28-27(29)33-17-21(16-31-33)25-18-34(38(35,36)23-4-2-1-3-5-23)26-24(25)14-20(15-30-26)19-6-8-22(9-7-19)32-10-12-37-13-11-32/h1-6,14-18,22,27H,7-13H2
InChIKeyAGJDOGSHNWKCAT-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.80
Rot. Bonds6

About 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine

4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (PubChem CID 59238819) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
PubChem CID59238819
Molecular FormulaC27H27F2N5O3S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21
InChIInChI=1S/C27H27F2N5O3S/c28-27(29)33-17-21(16-31-33)25-18-34(38(35,36)23-4-2-1-3-5-23)26-24(25)14-20(15-30-26)19-6-8-22(9-7-19)32-10-12-37-13-11-32/h1-6,14-18,22,27H,7-13H2
InChIKeyAGJDOGSHNWKCAT-UHFFFAOYSA-N
XLogP4.80
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine (CID 59238819) is 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)F)c2)c2cc(C3=CCC(N4CCOCC4)CC3)cnc21.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
The InChIKey is AGJDOGSHNWKCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c28-27(29)33-17-21(16-31-33)25-18-34(38(35,36)23-4-2-1-3-5-23)26-24(25)14-20(15-30-26)19-6-8-22(9-7-19)32-10-12-37-13-11-32/h1-6,14-18,22,27H,7-13H2.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine?
4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine has a molecular weight of 539.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine is sourced from PubChem (CID 59238819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).