N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide

C26H24F3N3O4S — CID 150118966

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3ccnc(OCc4ccc(C(F)(F)F)cc4)c3n2C)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-6-17(7-11-21)15-31-24(33)22-14-19-12-13-30-25(23(19)32(22)2)36-16-18-4-8-20(9-5-18)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H,31,33)
InChIKeyDYVLXPCBCPHVJR-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.89
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 150118966) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID150118966
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3ccnc(OCc4ccc(C(F)(F)F)cc4)c3n2C)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-6-17(7-11-21)15-31-24(33)22-14-19-12-13-30-25(23(19)32(22)2)36-16-18-4-8-20(9-5-18)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H,31,33)
InChIKeyDYVLXPCBCPHVJR-UHFFFAOYSA-N
XLogP4.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide (CID 150118966) is N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3ccnc(OCc4ccc(C(F)(F)F)cc4)c3n2C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is DYVLXPCBCPHVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-6-17(7-11-21)15-31-24(33)22-14-19-12-13-30-25(23(19)32(22)2)36-16-18-4-8-20(9-5-18)26(27,28)29/h4-14H,3,15-16H2,1-2H3,(H,31,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-methyl-7-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 150118966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).