4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid

C51H45BF2N10O2 — CID 159413557

IUPAC4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(B(O)O)cc21
InChIInChI=1S/C27H23FN6.C24H22BFN4O2/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18;1-14-21(18-6-4-5-9-27-18)29-19-11-16(26)7-8-17(19)22(14)30-13-24(2,3)23-20(30)10-15(12-28-23)25(31)32/h4-14H,15H2,1-3H3,(H,31,32);4-12,31-32H,13H2,1-3H3
InChIKeyLOWPAOQDRXCAJT-UHFFFAOYSA-N
MW878.80 g/mol
LogP9.21
Rot. Bonds6

About 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid

4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid (PubChem CID 159413557) has the molecular formula C51H45BF2N10O2 and a molecular weight of 878.80 g/mol. Its IUPAC name is 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid.

Molecular Properties

Compound Name4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid
PubChem CID159413557
Molecular FormulaC51H45BF2N10O2
Molecular Weight878.80 g/mol
Exact Mass878.38
IUPAC Name4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(B(O)O)cc21
InChIInChI=1S/C27H23FN6.C24H22BFN4O2/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18;1-14-21(18-6-4-5-9-27-18)29-19-11-16(26)7-8-17(19)22(14)30-13-24(2,3)23-20(30)10-15(12-28-23)25(31)32/h4-14H,15H2,1-3H3,(H,31,32);4-12,31-32H,13H2,1-3H3
InChIKeyLOWPAOQDRXCAJT-UHFFFAOYSA-N
XLogP9.21
TPSA152.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.80
LogP ≤ 59.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid 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-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid?
The IUPAC name of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid (CID 159413557) is 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid.
What is the SMILES notation for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid?
The canonical SMILES for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3cn[nH]c3)cc21.Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(B(O)O)cc21.
What is the InChIKey of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid?
The InChIKey is LOWPAOQDRXCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6.C24H22BFN4O2/c1-16-24(21-6-4-5-9-29-21)33-22-11-19(28)7-8-20(22)25(16)34-15-27(2,3)26-23(34)10-17(12-30-26)18-13-31-32-14-18;1-14-21(18-6-4-5-9-27-18)29-19-11-16(26)7-8-17(19)22(14)30-13-24(2,3)23-20(30)10-15(12-28-23)25(31)32/h4-14H,15H2,1-3H3,(H,31,32);4-12,31-32H,13H2,1-3H3.
What are the key properties of 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid?
4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid has a molecular weight of 878.80 g/mol, XLogP of 9.21, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-dimethyl-6-(1H-pyrazol-4-yl)-2H-pyrrolo[3,2-b]pyridin-1-yl]-7-fluoro-3-methyl-2-pyridin-2-ylquinoline;[1-(7-fluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]boronic acid is sourced from PubChem (CID 159413557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).