methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

C27H20F3N3O5S — CID 165391752

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C27H20F3N3O5S/c1-37-16-8-9-20(22(14-16)27(28,29)30)24-21(26(34)38-2)15-23(32-24)18-10-12-31-25-19(18)11-13-33(25)39(35,36)17-6-4-3-5-7-17/h3-15,32H,1-2H3
InChIKeyRJBJEZCUQTWOHT-UHFFFAOYSA-N
MW555.53 g/mol
LogP5.75
Rot. Bonds6

About methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 165391752) has the molecular formula C27H20F3N3O5S and a molecular weight of 555.53 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID165391752
Molecular FormulaC27H20F3N3O5S
Molecular Weight555.53 g/mol
Exact Mass555.11
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C27H20F3N3O5S/c1-37-16-8-9-20(22(14-16)27(28,29)30)24-21(26(34)38-2)15-23(32-24)18-10-12-31-25-19(18)11-13-33(25)39(35,36)17-6-4-3-5-7-17/h3-15,32H,1-2H3
InChIKeyRJBJEZCUQTWOHT-UHFFFAOYSA-N
XLogP5.75
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 165391752) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is RJBJEZCUQTWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O5S/c1-37-16-8-9-20(22(14-16)27(28,29)30)24-21(26(34)38-2)15-23(32-24)18-10-12-31-25-19(18)11-13-33(25)39(35,36)17-6-4-3-5-7-17/h3-15,32H,1-2H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 555.53 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[4-methoxy-2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).