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

C28H20F3N3O3 — CID 89134295

IUPAC6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC=C1C=Cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F3N3O3/c1-18-7-8-19-17-25(33-26(19)34(18)21-11-15-24(16-12-21)37-28(29,30)31)27(35)32-20-9-13-23(14-10-20)36-22-5-3-2-4-6-22/h2-17,33H,1H2,(H,32,35)
InChIKeyMDMCTDSZROUCBW-UHFFFAOYSA-N
MW503.48 g/mol
LogP7.64
Rot. Bonds6

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

6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 89134295) has the molecular formula C28H20F3N3O3 and a molecular weight of 503.48 g/mol. Its IUPAC name is 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID89134295
Molecular FormulaC28H20F3N3O3
Molecular Weight503.48 g/mol
Exact Mass503.15
IUPAC Name6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESC=C1C=Cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)[nH]c2N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H20F3N3O3/c1-18-7-8-19-17-25(33-26(19)34(18)21-11-15-24(16-12-21)37-28(29,30)31)27(35)32-20-9-13-23(14-10-20)36-22-5-3-2-4-6-22/h2-17,33H,1H2,(H,32,35)
InChIKeyMDMCTDSZROUCBW-UHFFFAOYSA-N
XLogP7.64
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenylamino)-nicotinamide
CID 118038480
1-methyl-4-oxo-N-[4-(trifluoromethoxy)phenyl]-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 3671151
6-oxo-N-(oxolan-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 44545193
2-(morpholine-4-carbonyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-one
CID 44545306
N-(1H-benzimidazol-2-ylmethyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016317
6-oxo-N-(3-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016367
N-[(3-methoxyphenyl)methyl]-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016394
6-oxo-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016404
2-(pyrrolidine-1-carbonyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-one
CID 58016408
7-(4-fluorophenyl)-N-(3-methoxyphenyl)-6-oxo-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016436
N-(3-methylsulfonylphenyl)-6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 58016469
6-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 58016473

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 89134295) is 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is C=C1C=Cc2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)[nH]c2N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is MDMCTDSZROUCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O3/c1-18-7-8-19-17-25(33-26(19)34(18)21-11-15-24(16-12-21)37-28(29,30)31)27(35)32-20-9-13-23(14-10-20)36-22-5-3-2-4-6-22/h2-17,33H,1H2,(H,32,35).
What are the key properties of 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 503.48 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-N-(4-phenoxyphenyl)-7-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 89134295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).