3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine

C16H12F3N3O2 — CID 169173133

IUPAC3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
SMILESCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ncc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12F3N3O2/c1-10-8-21(15-14(10)6-13(7-20-15)22(23)24)9-11-2-4-12(5-3-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyXYSPGIJPVKRQKK-UHFFFAOYSA-N
MW335.29 g/mol
LogP4.32
Rot. Bonds3

About 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine

3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 169173133) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID169173133
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine
SMILESCc1cn(Cc2ccc(C(F)(F)F)cc2)c2ncc([N+](=O)[O-])cc12
InChIInChI=1S/C16H12F3N3O2/c1-10-8-21(15-14(10)6-13(7-20-15)22(23)24)9-11-2-4-12(5-3-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyXYSPGIJPVKRQKK-UHFFFAOYSA-N
XLogP4.32
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-methyl-5-nitropyrrolo[2,3-b]pyridine
CID 169173154
5-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indole
CID 118335406
5-nitro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine
CID 133467110
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
3-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolo[2,3-b]pyridine
CID 11843374
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707
5-iodo-4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785574
1-(3,4-dimethylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 20888536
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
N-(2-methoxyethyl)-3-[1-[(4-methylphenyl)methyl]-5-nitroindol-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 83287624
4-(2,4-dichlorophenyl)-1-[(4-nitrophenyl)methyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]imidazole
CID 58231257
4-[(5-nitro-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 104697095

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine (CID 169173133) is 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine is Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ncc([N+](=O)[O-])cc12.
What is the InChIKey of 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is XYSPGIJPVKRQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-10-8-21(15-14(10)6-13(7-20-15)22(23)24)9-11-2-4-12(5-3-11)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine?
3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 335.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 169173133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).