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

C27H20F3N3O4S — CID 165391848

IUPACmethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C27H20F3N3O4S/c1-16-18(9-6-10-22(16)27(28,29)30)24-21(26(34)37-2)15-23(32-24)19-11-13-31-25-20(19)12-14-33(25)38(35,36)17-7-4-3-5-8-17/h3-15,32H,1-2H3
InChIKeyHWTJOFLAQBOREO-UHFFFAOYSA-N
MW539.54 g/mol
LogP6.05
Rot. Bonds5

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

methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (PubChem CID 165391848) has the molecular formula C27H20F3N3O4S and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
PubChem CID165391848
Molecular FormulaC27H20F3N3O4S
Molecular Weight539.54 g/mol
Exact Mass539.11
IUPAC Namemethyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C27H20F3N3O4S/c1-16-18(9-6-10-22(16)27(28,29)30)24-21(26(34)37-2)15-23(32-24)19-11-13-31-25-20(19)12-14-33(25)38(35,36)17-7-4-3-5-8-17/h3-15,32H,1-2H3
InChIKeyHWTJOFLAQBOREO-UHFFFAOYSA-N
XLogP6.05
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate (CID 165391848) is methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]c1-c1cccc(C(F)(F)F)c1C.
What is the InChIKey of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HWTJOFLAQBOREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4S/c1-16-18(9-6-10-22(16)27(28,29)30)24-21(26(34)37-2)15-23(32-24)19-11-13-31-25-20(19)12-14-33(25)38(35,36)17-7-4-3-5-8-17/h3-15,32H,1-2H3.
What are the key properties of methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate?
methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 539.54 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[2-methyl-3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).