ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

C28H26F3N3O4S — CID 54442377

IUPACethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(C)c2cc(C3CC3)n(Cc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3)c2n1
InChIInChI=1S/C28H26F3N3O4S/c1-3-38-27(35)24-14-17(2)22-15-25(20-12-13-20)34(26(22)32-24)16-18-8-10-19(11-9-18)21-6-4-5-7-23(21)33-39(36,37)28(29,30)31/h4-11,14-15,20,33H,3,12-13,16H2,1-2H3
InChIKeyWPAPAGIFOOSHFH-UHFFFAOYSA-N
MW557.59 g/mol
LogP6.38
Rot. Bonds8

About ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate

ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (PubChem CID 54442377) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
PubChem CID54442377
Molecular FormulaC28H26F3N3O4S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Nameethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(C)c2cc(C3CC3)n(Cc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3)c2n1
InChIInChI=1S/C28H26F3N3O4S/c1-3-38-27(35)24-14-17(2)22-15-25(20-12-13-20)34(26(22)32-24)16-18-8-10-19(11-9-18)21-6-4-5-7-23(21)33-39(36,37)28(29,30)31/h4-11,14-15,20,33H,3,12-13,16H2,1-2H3
InChIKeyWPAPAGIFOOSHFH-UHFFFAOYSA-N
XLogP6.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate (CID 54442377) is ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is CCOC(=O)c1cc(C)c2cc(C3CC3)n(Cc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3)c2n1.
What is the InChIKey of ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
The InChIKey is WPAPAGIFOOSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-3-38-27(35)24-14-17(2)22-15-25(20-12-13-20)34(26(22)32-24)16-18-8-10-19(11-9-18)21-6-4-5-7-23(21)33-39(36,37)28(29,30)31/h4-11,14-15,20,33H,3,12-13,16H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate?
ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate has a molecular weight of 557.59 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-4-methyl-1-[[4-[2-(trifluoromethylsulfonylamino)phenyl]phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxylate is sourced from PubChem (CID 54442377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).