(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-methylpropanoic acid

C28H32F3N3O3 — CID 121410482

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-methylpropanoic acid
SMILESC[C@H](CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C)C(=O)O
InChIInChI=1S/C28H32F3N3O3/c1-16(28(35)36)13-34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-14-18(12-29)15-33/h3-6,10-11,16-18,27,32H,7-9,12-15H2,1-2H3,(H,35,36)/t16-,17-,27-/m1/s1
InChIKeyZGEXPPPWQILEIO-DDWQGHIRSA-N
MW515.58 g/mol
LogP4.78
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-methylpropanoic acid

(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-methylpropanoic acid (PubChem CID 121410482) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 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-methylpropanoic acid.

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-methylpropanoic acid
PubChem CID121410482
Molecular FormulaC28H32F3N3O3
Molecular Weight515.58 g/mol
Exact Mass515.24
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-methylpropanoic acid
SMILESC[C@H](CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C)C(=O)O
InChIInChI=1S/C28H32F3N3O3/c1-16(28(35)36)13-34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-14-18(12-29)15-33/h3-6,10-11,16-18,27,32H,7-9,12-15H2,1-2H3,(H,35,36)/t16-,17-,27-/m1/s1
InChIKeyZGEXPPPWQILEIO-DDWQGHIRSA-N
XLogP4.78
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.78
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-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135351887
CID 135351887
CID 1427628
CID 1427628
CID 121410578
CID 121410578
CID 135277061
CID 135277061
CID 135343717
CID 135343717
CID 49839234
CID 49839234
CID 49872600
CID 49872600
CID 121410551
CID 121410551
CID 121410553
CID 121410553
CID 121410563
CID 121410563
CID 121410568
CID 121410568
CID 121410572
CID 121410572

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-methylpropanoic acid?
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-methylpropanoic acid (CID 121410482) 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-methylpropanoic acid.
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-methylpropanoic acid?
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-methylpropanoic acid is C[C@H](CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2[nH]c3ccccc3c2C[C@H]1C)C(=O)O.
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-methylpropanoic acid?
The InChIKey is ZGEXPPPWQILEIO-DDWQGHIRSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-16(28(35)36)13-34-17(2)9-21-20-5-3-4-6-24(20)32-26(21)27(34)25-22(30)10-19(11-23(25)31)37-8-7-33-14-18(12-29)15-33/h3-6,10-11,16-18,27,32H,7-9,12-15H2,1-2H3,(H,35,36)/t16-,17-,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-methylpropanoic acid?
(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-methylpropanoic acid has a molecular weight of 515.58 g/mol, XLogP of 4.78, 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-methylpropanoic acid is sourced from PubChem (CID 121410482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).