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

C30H29Cl2FN6O4 — CID 139429860

IUPAC1-[[5-[2-chloro-3-[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cc(F)cc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H29Cl2FN6O4/c1-42-29-25(14-38-10-17(40)11-38)34-8-23(36-29)20-5-3-4-19(27(20)31)21-6-16(33)7-22(28(21)32)24-9-35-26(30(37-24)43-2)15-39-12-18(41)13-39/h3-9,17-18,40-41H,10-15H2,1-2H3
InChIKeyKXTSIXPLULFJCU-UHFFFAOYSA-N
MW627.50 g/mol
LogP4.08
Rot. Bonds9

About 1-[[5-[2-chloro-3-[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (PubChem CID 139429860) has the molecular formula C30H29Cl2FN6O4 and a molecular weight of 627.50 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]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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
PubChem CID139429860
Molecular FormulaC30H29Cl2FN6O4
Molecular Weight627.50 g/mol
Exact Mass626.16
IUPAC Name1-[[5-[2-chloro-3-[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cc(F)cc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C30H29Cl2FN6O4/c1-42-29-25(14-38-10-17(40)11-38)34-8-23(36-29)20-5-3-4-19(27(20)31)21-6-16(33)7-22(28(21)32)24-9-35-26(30(37-24)43-2)15-39-12-18(41)13-39/h3-9,17-18,40-41H,10-15H2,1-2H3
InChIKeyKXTSIXPLULFJCU-UHFFFAOYSA-N
XLogP4.08
TPSA116.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.50
LogP ≤ 54.08
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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol with MolForge

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Related Compounds

US10710986, Example 3
CID 139429398
US10710986, Example 5
CID 139429400
US10710986, Example 252
CID 139429865
US10710986, Example 2
CID 139429987
US10710986, Example 118
CID 139430059
US10710986, Example 239
CID 139430378
US10710986, Example 619
CID 139430468
US10710986, Example 4
CID 139457821
US10710986, Example 395
CID 139429861
US10710986, Example 112
CID 139415905
US10710986, Example 82
CID 139416274
US10710986, Example 93
CID 139429379

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]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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol (CID 139429860) is 1-[[5-[2-chloro-3-[2-chloro-5-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]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]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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is COc1nc(-c2cccc(-c3cc(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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol?
The InChIKey is KXTSIXPLULFJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2FN6O4/c1-42-29-25(14-38-10-17(40)11-38)34-8-23(36-29)20-5-3-4-19(27(20)31)21-6-16(33)7-22(28(21)32)24-9-35-26(30(37-24)43-2)15-39-12-18(41)13-39/h3-9,17-18,40-41H,10-15H2,1-2H3.
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]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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol has a molecular weight of 627.50 g/mol, XLogP of 4.08, 9 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]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 139429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).