N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C27H26F3N3O5S — CID 155553423

IUPACN-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)(F)F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H26F3N3O5S/c1-5-31-25(34)21-13-18-19(14-33(4)26(35)23(18)32-21)17-12-16(39(36,37)6-2)10-11-22(17)38-24-15(3)8-7-9-20(24)27(28,29)30/h7-14,32H,5-6H2,1-4H3,(H,31,34)
InChIKeyRNNIEDANKZEVPX-UHFFFAOYSA-N
MW561.58 g/mol
LogP5.20
Rot. Bonds7

About N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155553423) has the molecular formula C27H26F3N3O5S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155553423
Molecular FormulaC27H26F3N3O5S
Molecular Weight561.58 g/mol
Exact Mass561.15
IUPAC NameN-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)(F)F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H26F3N3O5S/c1-5-31-25(34)21-13-18-19(14-33(4)26(35)23(18)32-21)17-12-16(39(36,37)6-2)10-11-22(17)38-24-15(3)8-7-9-20(24)27(28,29)30/h7-14,32H,5-6H2,1-4H3,(H,31,34)
InChIKeyRNNIEDANKZEVPX-UHFFFAOYSA-N
XLogP5.20
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155553423) is N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCNC(=O)c1cc2c(-c3cc(S(=O)(=O)CC)ccc3Oc3c(C)cccc3C(F)(F)F)cn(C)c(=O)c2[nH]1.
What is the InChIKey of N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is RNNIEDANKZEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5S/c1-5-31-25(34)21-13-18-19(14-33(4)26(35)23(18)32-21)17-12-16(39(36,37)6-2)10-11-22(17)38-24-15(3)8-7-9-20(24)27(28,29)30/h7-14,32H,5-6H2,1-4H3,(H,31,34).
What are the key properties of N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 561.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-ethylsulfonyl-2-[2-methyl-6-(trifluoromethyl)phenoxy]phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155553423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).