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

C31H31ClFN5O4 — CID 139430468

IUPAC1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC(O)C1
InChIInChI=1S/C31H31ClFN5O4/c1-41-30-18(12-37-13-19(39)14-37)9-10-25(35-30)23-7-3-5-21(28(23)32)22-6-4-8-24(29(22)33)26-11-34-27(31(36-26)42-2)17-38-15-20(40)16-38/h3-11,19-20,39-40H,12-17H2,1-2H3
InChIKeyIDYBQDQDVBKLDU-UHFFFAOYSA-N
MW592.07 g/mol
LogP4.04
Rot. Bonds9

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

1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol (PubChem CID 139430468) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
PubChem CID139430468
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC(O)C1
InChIInChI=1S/C31H31ClFN5O4/c1-41-30-18(12-37-13-19(39)14-37)9-10-25(35-30)23-7-3-5-21(28(23)32)22-6-4-8-24(29(22)33)26-11-34-27(31(36-26)42-2)17-38-15-20(40)16-38/h3-11,19-20,39-40H,12-17H2,1-2H3
InChIKeyIDYBQDQDVBKLDU-UHFFFAOYSA-N
XLogP4.04
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10710986, Example 3
CID 139429398
US10710986, Example 399
CID 139429860
US10710986, Example 650
CID 139429930
US10710986, Example 649
CID 139429936
US10710986, Example 651
CID 139429937
US10710986, Example 2
CID 139429987
US10710986, Example 118
CID 139430059
US10710986, Example 497
CID 139430269
US10710986, Example 239
CID 139430378
US10710986, Example 615
CID 139430461
US10710986, Example 618
CID 139430466
US10710986, Example 616
CID 139430469

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol (CID 139430468) is 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC(O)C5)c(OC)n4)c3F)c2Cl)ccc1CN1CC(O)C1.
What is the InChIKey of 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
The InChIKey is IDYBQDQDVBKLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-41-30-18(12-37-13-19(39)14-37)9-10-25(35-30)23-7-3-5-21(28(23)32)22-6-4-8-24(29(22)33)26-11-34-27(31(36-26)42-2)17-38-15-20(40)16-38/h3-11,19-20,39-40H,12-17H2,1-2H3.
What are the key properties of 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol?
1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol has a molecular weight of 592.07 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[2-chloro-3-[2-fluoro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-ol is sourced from PubChem (CID 139430468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).