1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one

C28H31F4N3O2 — CID 121410617

IUPAC1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)C(C)(C)F
InChIInChI=1S/C28H31F4N3O2/c1-16-10-20-19-6-4-5-7-23(19)33-25(20)26(35(16)27(36)28(2,3)32)24-21(30)11-18(12-22(24)31)37-9-8-34-14-17(13-29)15-34/h4-7,11-12,16-17,26,33H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1
InChIKeyZGTCAOPXCPIFNE-AKJBCIBTSA-N
MW517.57 g/mol
LogP5.34
Rot. Bonds7

About 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one

1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 121410617) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one
PubChem CID121410617
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Name1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)C(C)(C)F
InChIInChI=1S/C28H31F4N3O2/c1-16-10-20-19-6-4-5-7-23(19)33-25(20)26(35(16)27(36)28(2,3)32)24-21(30)11-18(12-22(24)31)37-9-8-34-14-17(13-29)15-34/h4-7,11-12,16-17,26,33H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1
InChIKeyZGTCAOPXCPIFNE-AKJBCIBTSA-N
XLogP5.34
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one (CID 121410617) is 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)C(C)(C)F.
What is the InChIKey of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one?
The InChIKey is ZGTCAOPXCPIFNE-AKJBCIBTSA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-16-10-20-19-6-4-5-7-23(19)33-25(20)26(35(16)27(36)28(2,3)32)24-21(30)11-18(12-22(24)31)37-9-8-34-14-17(13-29)15-34/h4-7,11-12,16-17,26,33H,8-10,13-15H2,1-3H3/t16-,26-/m1/s1.
What are the key properties of 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one?
1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 517.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 121410617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).