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

C15H11F2N3O2 — CID 171680021

IUPAC5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(F)(F)c1ccc(-c2cnc3[nH]cc([N+](=O)[O-])c3c2)cc1
InChIInChI=1S/C15H11F2N3O2/c1-15(16,17)11-4-2-9(3-5-11)10-6-12-13(20(21)22)8-19-14(12)18-7-10/h2-8H,1H3,(H,18,19)
InChIKeySCANUBKBYQVZLK-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.25
Rot. Bonds3

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

5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 171680021) has the molecular formula C15H11F2N3O2 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine
PubChem CID171680021
Molecular FormulaC15H11F2N3O2
Molecular Weight303.27 g/mol
Exact Mass303.08
IUPAC Name5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(F)(F)c1ccc(-c2cnc3[nH]cc([N+](=O)[O-])c3c2)cc1
InChIInChI=1S/C15H11F2N3O2/c1-15(16,17)11-4-2-9(3-5-11)10-6-12-13(20(21)22)8-19-14(12)18-7-10/h2-8H,1H3,(H,18,19)
InChIKeySCANUBKBYQVZLK-UHFFFAOYSA-N
XLogP4.25
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-methyl-3-nitro-1H-pyrrolo[2,3-b]pyridine
CID 53412730
3-nitro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carbonitrile
CID 134627330
4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)but-3-enoic acid
CID 170484350
3,4-dihydroxy-4-(3-nitro-1H-pyrrolo[2,3-b]pyridin-5-yl)butanamide
CID 171900016
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
N,N-dimethyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894596
N-methyl-3-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
CID 172894702
5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-ol
CID 133091526
5-iodo-4-nitro-2-(trifluoromethyl)pyridine
CID 130782981
3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 59506791
N-cyclopropyl-4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 129206903
formamide;2-[3-[3-[4-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propan-2-ol
CID 153389441

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine (CID 171680021) is 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine is CC(F)(F)c1ccc(-c2cnc3[nH]cc([N+](=O)[O-])c3c2)cc1.
What is the InChIKey of 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SCANUBKBYQVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O2/c1-15(16,17)11-4-2-9(3-5-11)10-6-12-13(20(21)22)8-19-14(12)18-7-10/h2-8H,1H3,(H,18,19).
What are the key properties of 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine?
5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 303.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethyl)phenyl]-3-nitro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 171680021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).