(2R)-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]-3-fluoro-2-methylpropan-1-one

C28H31F4N3O2 — CID 121410605

IUPAC(2R)-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]-3-fluoro-2-methylpropan-1-one
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)[C@@H](C)CF
InChIInChI=1S/C28H31F4N3O2/c1-16(12-29)28(36)35-17(2)9-21-20-5-3-4-6-24(20)33-26(21)27(35)25-22(31)10-19(11-23(25)32)37-8-7-34-14-18(13-30)15-34/h3-6,10-11,16-18,27,33H,7-9,12-15H2,1-2H3/t16-,17+,27+/m0/s1
InChIKeyISMUSTVEYMUFBA-ANAQZDLVSA-N
MW517.57 g/mol
LogP5.19
Rot. Bonds8

About (2R)-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]-3-fluoro-2-methylpropan-1-one

(2R)-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]-3-fluoro-2-methylpropan-1-one (PubChem CID 121410605) has the molecular formula C28H31F4N3O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is (2R)-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]-3-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-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]-3-fluoro-2-methylpropan-1-one
PubChem CID121410605
Molecular FormulaC28H31F4N3O2
Molecular Weight517.57 g/mol
Exact Mass517.24
IUPAC Name(2R)-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]-3-fluoro-2-methylpropan-1-one
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)[C@@H](C)CF
InChIInChI=1S/C28H31F4N3O2/c1-16(12-29)28(36)35-17(2)9-21-20-5-3-4-6-24(20)33-26(21)27(35)25-22(31)10-19(11-23(25)32)37-8-7-34-14-18(13-30)15-34/h3-6,10-11,16-18,27,33H,7-9,12-15H2,1-2H3/t16-,17+,27+/m0/s1
InChIKeyISMUSTVEYMUFBA-ANAQZDLVSA-N
XLogP5.19
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.19
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 (2R)-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]-3-fluoro-2-methylpropan-1-one?
The IUPAC name of (2R)-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]-3-fluoro-2-methylpropan-1-one (CID 121410605) is (2R)-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]-3-fluoro-2-methylpropan-1-one.
What is the SMILES notation for (2R)-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]-3-fluoro-2-methylpropan-1-one?
The canonical SMILES for (2R)-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]-3-fluoro-2-methylpropan-1-one is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C(=O)[C@@H](C)CF.
What is the InChIKey of (2R)-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]-3-fluoro-2-methylpropan-1-one?
The InChIKey is ISMUSTVEYMUFBA-ANAQZDLVSA-N. The full InChI is InChI=1S/C28H31F4N3O2/c1-16(12-29)28(36)35-17(2)9-21-20-5-3-4-6-24(20)33-26(21)27(35)25-22(31)10-19(11-23(25)32)37-8-7-34-14-18(13-30)15-34/h3-6,10-11,16-18,27,33H,7-9,12-15H2,1-2H3/t16-,17+,27+/m0/s1.
What are the key properties of (2R)-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]-3-fluoro-2-methylpropan-1-one?
(2R)-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]-3-fluoro-2-methylpropan-1-one has a molecular weight of 517.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]-3-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 121410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).