[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol

C32H32Cl2F2N6O4 — CID 139430378

IUPAC[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)(CO)C1
InChIInChI=1S/C32H32Cl2F2N6O4/c1-45-29-25(11-41-13-31(35,14-41)17-43)37-9-23(39-29)21-7-3-5-19(27(21)33)20-6-4-8-22(28(20)34)24-10-38-26(30(40-24)46-2)12-42-15-32(36,16-42)18-44/h3-10,43-44H,11-18H2,1-2H3
InChIKeyYVIABOXWHWQBSG-UHFFFAOYSA-N
MW673.55 g/mol
LogP4.62
Rot. Bonds11

About [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol

[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol (PubChem CID 139430378) has the molecular formula C32H32Cl2F2N6O4 and a molecular weight of 673.55 g/mol. Its IUPAC name is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol
PubChem CID139430378
Molecular FormulaC32H32Cl2F2N6O4
Molecular Weight673.55 g/mol
Exact Mass672.18
IUPAC Name[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)(CO)C1
InChIInChI=1S/C32H32Cl2F2N6O4/c1-45-29-25(11-41-13-31(35,14-41)17-43)37-9-23(39-29)21-7-3-5-19(27(21)33)20-6-4-8-22(28(20)34)24-10-38-26(30(40-24)46-2)12-42-15-32(36,16-42)18-44/h3-10,43-44H,11-18H2,1-2H3
InChIKeyYVIABOXWHWQBSG-UHFFFAOYSA-N
XLogP4.62
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol?
The IUPAC name of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol (CID 139430378) is [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol.
What is the SMILES notation for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol?
The canonical SMILES for [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)(CO)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)(CO)C1.
What is the InChIKey of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol?
The InChIKey is YVIABOXWHWQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2F2N6O4/c1-45-29-25(11-41-13-31(35,14-41)17-43)37-9-23(39-29)21-7-3-5-19(27(21)33)20-6-4-8-22(28(20)34)24-10-38-26(30(40-24)46-2)12-42-15-32(36,16-42)18-44/h3-10,43-44H,11-18H2,1-2H3.
What are the key properties of [1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol?
[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol has a molecular weight of 673.55 g/mol, XLogP of 4.62, 11 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-3-[5-[[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-fluoroazetidin-3-yl]methanol is sourced from PubChem (CID 139430378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).