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

C31H31Cl2FN6O4 — CID 170228705

IUPAC1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(Cc3cc(F)cc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C31H31Cl2FN6O4/c1-43-30-26(15-39-11-20(41)12-39)35-9-24(37-30)22-5-3-4-17(28(22)32)6-18-7-19(34)8-23(29(18)33)25-10-36-27(31(38-25)44-2)16-40-13-21(42)14-40/h3-5,7-10,20-21,41-42H,6,11-16H2,1-2H3
InChIKeyOKHZOWAIMXAVKB-UHFFFAOYSA-N
MW641.53 g/mol
LogP4.01
Rot. Bonds10

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

1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 170228705) has the molecular formula C31H31Cl2FN6O4 and a molecular weight of 641.53 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID170228705
Molecular FormulaC31H31Cl2FN6O4
Molecular Weight641.53 g/mol
Exact Mass640.18
IUPAC Name1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(Cc3cc(F)cc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C31H31Cl2FN6O4/c1-43-30-26(15-39-11-20(41)12-39)35-9-24(37-30)22-5-3-4-17(28(22)32)6-18-7-19(34)8-23(29(18)33)25-10-36-27(31(38-25)44-2)16-40-13-21(42)14-40/h3-5,7-10,20-21,41-42H,6,11-16H2,1-2H3
InChIKeyOKHZOWAIMXAVKB-UHFFFAOYSA-N
XLogP4.01
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-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-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (CID 170228705) is 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is COc1nc(-c2cccc(Cc3cc(F)cc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is OKHZOWAIMXAVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2FN6O4/c1-43-30-26(15-39-11-20(41)12-39)35-9-24(37-30)22-5-3-4-17(28(22)32)6-18-7-19(34)8-23(29(18)33)25-10-36-27(31(38-25)44-2)16-40-13-21(42)14-40/h3-5,7-10,20-21,41-42H,6,11-16H2,1-2H3.
What are the key properties of 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 641.53 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-chloro-3-[[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]methyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 170228705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).