1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol

C30H30BrFN6O4 — CID 139429861

IUPAC1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Br)c2F)cnc1CN1CC(O)C1
InChIInChI=1S/C30H30BrFN6O4/c1-41-29-25(15-37-11-17(39)12-37)33-9-23(35-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-34-26(30(36-24)42-2)16-38-13-18(40)14-38/h3-10,17-18,39-40H,11-16H2,1-2H3
InChIKeyPTZQHKKCROFVKZ-UHFFFAOYSA-N
MW637.51 g/mol
LogP3.54
Rot. Bonds9

About 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol

1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139429861) has the molecular formula C30H30BrFN6O4 and a molecular weight of 637.51 g/mol. Its IUPAC name is 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139429861
Molecular FormulaC30H30BrFN6O4
Molecular Weight637.51 g/mol
Exact Mass636.15
IUPAC Name1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Br)c2F)cnc1CN1CC(O)C1
InChIInChI=1S/C30H30BrFN6O4/c1-41-29-25(15-37-11-17(39)12-37)33-9-23(35-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-34-26(30(36-24)42-2)16-38-13-18(40)14-38/h3-10,17-18,39-40H,11-16H2,1-2H3
InChIKeyPTZQHKKCROFVKZ-UHFFFAOYSA-N
XLogP3.54
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (CID 139429861) is 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Br)c2F)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is PTZQHKKCROFVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrFN6O4/c1-41-29-25(15-37-11-17(39)12-37)33-9-23(35-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-34-26(30(36-24)42-2)16-38-13-18(40)14-38/h3-10,17-18,39-40H,11-16H2,1-2H3.
What are the key properties of 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 637.51 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[2-bromo-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]-2-fluorophenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139429861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).