(2R)-3-[(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-fluoropropan-1-ol

C27H31F4N3O2 — CID 121410629

IUPAC(2R)-3-[(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-fluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@@H](F)CO
InChIInChI=1S/C27H31F4N3O2/c1-16-8-21-20-4-2-3-5-24(20)32-26(21)27(34(16)14-18(29)15-35)25-22(30)9-19(10-23(25)31)36-7-6-33-12-17(11-28)13-33/h2-5,9-10,16-18,27,32,35H,6-8,11-15H2,1H3/t16-,18-,27-/m1/s1
InChIKeyLGNKGVSSTMBXQU-XAPAVIRMSA-N
MW505.56 g/mol
LogP4.39
Rot. Bonds9

About (2R)-3-[(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-fluoropropan-1-ol

(2R)-3-[(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-fluoropropan-1-ol (PubChem CID 121410629) has the molecular formula C27H31F4N3O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is (2R)-3-[(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-fluoropropan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(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-fluoropropan-1-ol
PubChem CID121410629
Molecular FormulaC27H31F4N3O2
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC Name(2R)-3-[(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-fluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@@H](F)CO
InChIInChI=1S/C27H31F4N3O2/c1-16-8-21-20-4-2-3-5-24(20)32-26(21)27(34(16)14-18(29)15-35)25-22(30)9-19(10-23(25)31)36-7-6-33-12-17(11-28)13-33/h2-5,9-10,16-18,27,32,35H,6-8,11-15H2,1H3/t16-,18-,27-/m1/s1
InChIKeyLGNKGVSSTMBXQU-XAPAVIRMSA-N
XLogP4.39
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-3-[(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-fluoropropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(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-fluoropropan-1-ol?
The IUPAC name of (2R)-3-[(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-fluoropropan-1-ol (CID 121410629) is (2R)-3-[(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-fluoropropan-1-ol.
What is the SMILES notation for (2R)-3-[(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-fluoropropan-1-ol?
The canonical SMILES for (2R)-3-[(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-fluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1C[C@@H](F)CO.
What is the InChIKey of (2R)-3-[(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-fluoropropan-1-ol?
The InChIKey is LGNKGVSSTMBXQU-XAPAVIRMSA-N. The full InChI is InChI=1S/C27H31F4N3O2/c1-16-8-21-20-4-2-3-5-24(20)32-26(21)27(34(16)14-18(29)15-35)25-22(30)9-19(10-23(25)31)36-7-6-33-12-17(11-28)13-33/h2-5,9-10,16-18,27,32,35H,6-8,11-15H2,1H3/t16-,18-,27-/m1/s1.
What are the key properties of (2R)-3-[(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-fluoropropan-1-ol?
(2R)-3-[(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-fluoropropan-1-ol has a molecular weight of 505.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(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-fluoropropan-1-ol is sourced from PubChem (CID 121410629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).