1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol

C28H24Cl4N6O2 — CID 139429445

IUPAC1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC(O)C6)c(Cl)n5)c4Cl)c3Cl)nc2Cl)C1
InChIInChI=1S/C28H24Cl4N6O2/c29-25-17(3-1-5-19(25)21-7-33-23(27(31)35-21)13-37-9-15(39)10-37)18-4-2-6-20(26(18)30)22-8-34-24(28(32)36-22)14-38-11-16(40)12-38/h1-8,15-16,39-40H,9-14H2
InChIKeyGCNUBRPQAMHHLC-UHFFFAOYSA-N
MW618.35 g/mol
LogP5.23
Rot. Bonds7

About 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol

1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139429445) has the molecular formula C28H24Cl4N6O2 and a molecular weight of 618.35 g/mol. Its IUPAC name is 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139429445
Molecular FormulaC28H24Cl4N6O2
Molecular Weight618.35 g/mol
Exact Mass616.07
IUPAC Name1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC(O)C6)c(Cl)n5)c4Cl)c3Cl)nc2Cl)C1
InChIInChI=1S/C28H24Cl4N6O2/c29-25-17(3-1-5-19(25)21-7-33-23(27(31)35-21)13-37-9-15(39)10-37)18-4-2-6-20(26(18)30)22-8-34-24(28(32)36-22)14-38-11-16(40)12-38/h1-8,15-16,39-40H,9-14H2
InChIKeyGCNUBRPQAMHHLC-UHFFFAOYSA-N
XLogP5.23
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.35
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol (CID 139429445) is 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol is OC1CN(Cc2ncc(-c3cccc(-c4cccc(-c5cnc(CN6CC(O)C6)c(Cl)n5)c4Cl)c3Cl)nc2Cl)C1.
What is the InChIKey of 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is GCNUBRPQAMHHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl4N6O2/c29-25-17(3-1-5-19(25)21-7-33-23(27(31)35-21)13-37-9-15(39)10-37)18-4-2-6-20(26(18)30)22-8-34-24(28(32)36-22)14-38-11-16(40)12-38/h1-8,15-16,39-40H,9-14H2.
What are the key properties of 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol?
1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 618.35 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-[2-chloro-3-[2-chloro-3-[6-chloro-5-[(3-hydroxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]pyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139429445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).