1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol

C31H31BrFN5O4 — CID 146206981

IUPAC1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC(O)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC(O)C1
InChIInChI=1S/C31H31BrFN5O4/c1-41-30-18(12-37-14-20(39)15-37)6-8-25(35-30)24-5-3-4-22(27(24)32)23-10-11-34-29(28(23)33)26-9-7-19(31(36-26)42-2)13-38-16-21(40)17-38/h3-11,20-21,39-40H,12-17H2,1-2H3
InChIKeyVZUQNYDQGMLAMG-UHFFFAOYSA-N
MW636.52 g/mol
LogP4.14
Rot. Bonds9

About 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol

1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol (PubChem CID 146206981) has the molecular formula C31H31BrFN5O4 and a molecular weight of 636.52 g/mol. Its IUPAC name is 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
PubChem CID146206981
Molecular FormulaC31H31BrFN5O4
Molecular Weight636.52 g/mol
Exact Mass635.15
IUPAC Name1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC(O)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC(O)C1
InChIInChI=1S/C31H31BrFN5O4/c1-41-30-18(12-37-14-20(39)15-37)6-8-25(35-30)24-5-3-4-22(27(24)32)23-10-11-34-29(28(23)33)26-9-7-19(31(36-26)42-2)13-38-16-21(40)17-38/h3-11,20-21,39-40H,12-17H2,1-2H3
InChIKeyVZUQNYDQGMLAMG-UHFFFAOYSA-N
XLogP4.14
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

US10710986, Example 395
CID 139429861
2-[[6-[2-Bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 146206589
2-[[6-[3-[2-Bromo-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206874
2-[[6-[2-Bromo-3-[3-fluoro-2-[6-methoxy-5-[(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 146206984
2-[[6-[4-[2-Bromo-3-[6-methoxy-5-[(6-oxo-2-azaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-3-fluoro-2-pyridinyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 160169697

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol (CID 146206981) is 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol is COc1nc(-c2cccc(-c3ccnc(-c4ccc(CN5CC(O)C5)c(OC)n4)c3F)c2Br)ccc1CN1CC(O)C1.
What is the InChIKey of 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The InChIKey is VZUQNYDQGMLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrFN5O4/c1-41-30-18(12-37-14-20(39)15-37)6-8-25(35-30)24-5-3-4-22(27(24)32)23-10-11-34-29(28(23)33)26-9-7-19(31(36-26)42-2)13-38-16-21(40)17-38/h3-11,20-21,39-40H,12-17H2,1-2H3.
What are the key properties of 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol has a molecular weight of 636.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-bromo-3-[3-fluoro-2-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxy-2-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol is sourced from PubChem (CID 146206981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).