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

C23H18F3N3O4 — CID 58016394

IUPACN-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1
InChIInChI=1S/C23H18F3N3O4/c1-32-18-4-2-3-14(11-18)13-27-22(31)19-12-15-5-10-20(30)29(21(15)28-19)16-6-8-17(9-7-16)33-23(24,25)26/h2-12,28H,13H2,1H3,(H,27,31)
InChIKeyTUBIPDMNYGCHBH-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.16
Rot. Bonds6

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

N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 58016394) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID58016394
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1
InChIInChI=1S/C23H18F3N3O4/c1-32-18-4-2-3-14(11-18)13-27-22(31)19-12-15-5-10-20(30)29(21(15)28-19)16-6-8-17(9-7-16)33-23(24,25)26/h2-12,28H,13H2,1H3,(H,27,31)
InChIKeyTUBIPDMNYGCHBH-UHFFFAOYSA-N
XLogP4.16
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 58016394) is N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COc1cccc(CNC(=O)c2cc3ccc(=O)n(-c4ccc(OC(F)(F)F)cc4)c3[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is TUBIPDMNYGCHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-32-18-4-2-3-14(11-18)13-27-22(31)19-12-15-5-10-20(30)29(21(15)28-19)16-6-8-17(9-7-16)33-23(24,25)26/h2-12,28H,13H2,1H3,(H,27,31).
What are the key properties of N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 58016394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).