4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline

C25H22BrFN4 — CID 67284897

IUPAC4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline
SMILESCc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(Br)cc32)c1C
InChIInChI=1S/C25H22BrFN4/c1-14-22(18-6-5-9-28-15(18)2)30-20-11-17(27)7-8-19(20)23(14)31-13-25(3,4)24-21(31)10-16(26)12-29-24/h5-12H,13H2,1-4H3
InChIKeyGEBHZIJCUSFHCF-UHFFFAOYSA-N
MW477.38 g/mol
LogP6.64
Rot. Bonds2

About 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline

4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline (PubChem CID 67284897) has the molecular formula C25H22BrFN4 and a molecular weight of 477.38 g/mol. Its IUPAC name is 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline.

Molecular Properties

Compound Name4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline
PubChem CID67284897
Molecular FormulaC25H22BrFN4
Molecular Weight477.38 g/mol
Exact Mass476.10
IUPAC Name4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline
SMILESCc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(Br)cc32)c1C
InChIInChI=1S/C25H22BrFN4/c1-14-22(18-6-5-9-28-15(18)2)30-20-11-17(27)7-8-19(20)23(14)31-13-25(3,4)24-21(31)10-16(26)12-29-24/h5-12H,13H2,1-4H3
InChIKeyGEBHZIJCUSFHCF-UHFFFAOYSA-N
XLogP6.64
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.38
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline?
The IUPAC name of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline (CID 67284897) is 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline.
What is the SMILES notation for 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline?
The canonical SMILES for 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline is Cc1ncccc1-c1nc2cc(F)ccc2c(N2CC(C)(C)c3ncc(Br)cc32)c1C.
What is the InChIKey of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline?
The InChIKey is GEBHZIJCUSFHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN4/c1-14-22(18-6-5-9-28-15(18)2)30-20-11-17(27)7-8-19(20)23(14)31-13-25(3,4)24-21(31)10-16(26)12-29-24/h5-12H,13H2,1-4H3.
What are the key properties of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline?
4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline has a molecular weight of 477.38 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-methyl-3-pyridinyl)quinoline is sourced from PubChem (CID 67284897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).