N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H16F3N3O5S — CID 58016469

IUPACN-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1
InChIInChI=1S/C22H16F3N3O5S/c1-34(31,32)17-4-2-3-14(12-17)26-21(30)18-11-13-5-10-19(29)28(20(13)27-18)15-6-8-16(9-7-15)33-22(23,24)25/h2-12,27H,1H3,(H,26,30)
InChIKeyRMOODPVSQIELPP-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.87
Rot. Bonds5

About N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58016469) has the molecular formula C22H16F3N3O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58016469
Molecular FormulaC22H16F3N3O5S
Molecular Weight491.45 g/mol
Exact Mass491.08
IUPAC NameN-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1
InChIInChI=1S/C22H16F3N3O5S/c1-34(31,32)17-4-2-3-14(12-17)26-21(30)18-11-13-5-10-19(29)28(20(13)27-18)15-6-8-16(9-7-15)33-22(23,24)25/h2-12,27H,1H3,(H,26,30)
InChIKeyRMOODPVSQIELPP-UHFFFAOYSA-N
XLogP3.87
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58016469) is N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CS(=O)(=O)c1cccc(NC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1.
What is the InChIKey of N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is RMOODPVSQIELPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O5S/c1-34(31,32)17-4-2-3-14(12-17)26-21(30)18-11-13-5-10-19(29)28(20(13)27-18)15-6-8-16(9-7-15)33-22(23,24)25/h2-12,27H,1H3,(H,26,30).
What are the key properties of N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58016469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).