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

C52H48BrF2N9O — CID 87428197

IUPAC4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21.Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C28H28FN5O.C24H20BrFN4/c1-18-25(22-8-4-5-10-30-22)32-21-9-6-7-20(29)24(21)26(18)34-17-28(2,3)27-23(34)15-19(16-31-27)33-11-13-35-14-12-33;1-14-21(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/h4-10,15-16H,11-14,17H2,1-3H3;4-12H,13H2,1-3H3
InChIKeyNMLGISUUYFUDDW-UHFFFAOYSA-N
MW932.92 g/mol
LogP11.74
Rot. Bonds5

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

4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (PubChem CID 87428197) has the molecular formula C52H48BrF2N9O and a molecular weight of 932.92 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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.

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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
PubChem CID87428197
Molecular FormulaC52H48BrF2N9O
Molecular Weight932.92 g/mol
Exact Mass931.31
IUPAC Name4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine
SMILESCc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21.Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21
InChIInChI=1S/C28H28FN5O.C24H20BrFN4/c1-18-25(22-8-4-5-10-30-22)32-21-9-6-7-20(29)24(21)26(18)34-17-28(2,3)27-23(34)15-19(16-31-27)33-11-13-35-14-12-33;1-14-21(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/h4-10,15-16H,11-14,17H2,1-3H3;4-12H,13H2,1-3H3
InChIKeyNMLGISUUYFUDDW-UHFFFAOYSA-N
XLogP11.74
TPSA96.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.92
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine (CID 87428197) is 4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine.
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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(Br)cc21.Cc1c(-c2ccccn2)nc2cccc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
The InChIKey is NMLGISUUYFUDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O.C24H20BrFN4/c1-18-25(22-8-4-5-10-30-22)32-21-9-6-7-20(29)24(21)26(18)34-17-28(2,3)27-23(34)15-19(16-31-27)33-11-13-35-14-12-33;1-14-21(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/h4-10,15-16H,11-14,17H2,1-3H3;4-12H,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-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine?
4-(6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-5-fluoro-3-methyl-2-pyridin-2-ylquinoline;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine has a molecular weight of 932.92 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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;4-[1-(5-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 87428197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).