5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine

C30H28Cl2F2N6O2 — CID 139430059

IUPAC5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)C1
InChIInChI=1S/C30H28Cl2F2N6O2/c1-41-29-25(15-39-11-17(33)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(38-24)42-2)16-40-13-18(34)14-40/h3-10,17-18H,11-16H2,1-2H3
InChIKeyJTHHFGMSTFBJSQ-UHFFFAOYSA-N
MW613.50 g/mol
LogP5.90
Rot. Bonds9

About 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine

5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine (PubChem CID 139430059) has the molecular formula C30H28Cl2F2N6O2 and a molecular weight of 613.50 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine.

Molecular Properties

Compound Name5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine
PubChem CID139430059
Molecular FormulaC30H28Cl2F2N6O2
Molecular Weight613.50 g/mol
Exact Mass612.16
IUPAC Name5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)C1
InChIInChI=1S/C30H28Cl2F2N6O2/c1-41-29-25(15-39-11-17(33)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(38-24)42-2)16-40-13-18(34)14-40/h3-10,17-18H,11-16H2,1-2H3
InChIKeyJTHHFGMSTFBJSQ-UHFFFAOYSA-N
XLogP5.90
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine?
The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine (CID 139430059) is 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine.
What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine?
The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(F)C1.
What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine?
The InChIKey is JTHHFGMSTFBJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F2N6O2/c1-41-29-25(15-39-11-17(33)12-39)35-9-23(37-29)21-7-3-5-19(27(21)31)20-6-4-8-22(28(20)32)24-10-36-26(30(38-24)42-2)16-40-13-18(34)14-40/h3-10,17-18H,11-16H2,1-2H3.
What are the key properties of 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine?
5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine has a molecular weight of 613.50 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-[2-chloro-3-[5-[(3-fluoroazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-3-methoxypyrazine is sourced from PubChem (CID 139430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).