3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C30H27F6N3O2 — CID 121410560

IUPAC3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](c2c(F)cc(OC3CN(c4cccc(F)c4)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C30H27F6N3O2/c1-16-7-23-22-9-18(32)5-6-26(22)37-28(23)29(39(16)14-30(35,36)15-40)27-24(33)10-20(11-25(27)34)41-21-12-38(13-21)19-4-2-3-17(31)8-19/h2-6,8-11,16,21,29,37,40H,7,12-15H2,1H3/t16-,29-/m0/s1
InChIKeyFHXHZNKLVLOYSA-OFJJUDJNSA-N
MW575.55 g/mol
LogP5.96
Rot. Bonds7

About 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 121410560) has the molecular formula C30H27F6N3O2 and a molecular weight of 575.55 g/mol. Its IUPAC name is 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID121410560
Molecular FormulaC30H27F6N3O2
Molecular Weight575.55 g/mol
Exact Mass575.20
IUPAC Name3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](c2c(F)cc(OC3CN(c4cccc(F)c4)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C30H27F6N3O2/c1-16-7-23-22-9-18(32)5-6-26(22)37-28(23)29(39(16)14-30(35,36)15-40)27-24(33)10-20(11-25(27)34)41-21-12-38(13-21)19-4-2-3-17(31)8-19/h2-6,8-11,16,21,29,37,40H,7,12-15H2,1H3/t16-,29-/m0/s1
InChIKeyFHXHZNKLVLOYSA-OFJJUDJNSA-N
XLogP5.96
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.55
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 121410560) is 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](c2c(F)cc(OC3CN(c4cccc(F)c4)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is FHXHZNKLVLOYSA-OFJJUDJNSA-N. The full InChI is InChI=1S/C30H27F6N3O2/c1-16-7-23-22-9-18(32)5-6-26(22)37-28(23)29(39(16)14-30(35,36)15-40)27-24(33)10-20(11-25(27)34)41-21-12-38(13-21)19-4-2-3-17(31)8-19/h2-6,8-11,16,21,29,37,40H,7,12-15H2,1H3/t16-,29-/m0/s1.
What are the key properties of 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 575.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-1-[2,6-difluoro-4-[1-(3-fluorophenyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 121410560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).