4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline

C24H20BrFN4 — CID 67285100

IUPAC4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21
InChIInChI=1S/C24H20BrFN4/c1-14-21(18-8-4-5-10-27-18)29-17-9-6-7-16(26)20(17)22(14)30-13-24(2,3)23-19(30)11-15(25)12-28-23/h4-12H,13H2,1-3H3
InChIKeyLPGVGMPZJUQDJR-UHFFFAOYSA-N
MW463.35 g/mol
LogP6.33
Rot. Bonds2

About 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline

4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline (PubChem CID 67285100) has the molecular formula C24H20BrFN4 and a molecular weight of 463.35 g/mol. Its IUPAC name is 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline
PubChem CID67285100
Molecular FormulaC24H20BrFN4
Molecular Weight463.35 g/mol
Exact Mass462.09
IUPAC Name4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21
InChIInChI=1S/C24H20BrFN4/c1-14-21(18-8-4-5-10-27-18)29-17-9-6-7-16(26)20(17)22(14)30-13-24(2,3)23-19(30)11-15(25)12-28-23/h4-12H,13H2,1-3H3
InChIKeyLPGVGMPZJUQDJR-UHFFFAOYSA-N
XLogP6.33
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The IUPAC name of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline (CID 67285100) is 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline.
What is the SMILES notation for 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The canonical SMILES for 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline is Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21.
What is the InChIKey of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline?
The InChIKey is LPGVGMPZJUQDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4/c1-14-21(18-8-4-5-10-27-18)29-17-9-6-7-16(26)20(17)22(14)30-13-24(2,3)23-19(30)11-15(25)12-28-23/h4-12H,13H2,1-3H3.
What are the key properties of 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline?
4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline has a molecular weight of 463.35 g/mol, XLogP of 6.33, 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)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline is sourced from PubChem (CID 67285100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).