1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine

C27H33F3N4 — CID 166626892

IUPAC1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(N(C)C)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H33F3N4/c1-16-10-20-19-8-6-7-9-23(19)31-25(20)26(34(16)15-27(2,3)30)24-21(28)11-17(12-22(24)29)33-13-18(14-33)32(4)5/h6-9,11-12,16,18,26,31H,10,13-15H2,1-5H3/t16-,26-/m1/s1
InChIKeyWJDAHKFBNSZJKZ-AKJBCIBTSA-N
MW470.58 g/mol
LogP5.28
Rot. Bonds5

About 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine

1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine (PubChem CID 166626892) has the molecular formula C27H33F3N4 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine
PubChem CID166626892
Molecular FormulaC27H33F3N4
Molecular Weight470.58 g/mol
Exact Mass470.27
IUPAC Name1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(N(C)C)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H33F3N4/c1-16-10-20-19-8-6-7-9-23(19)31-25(20)26(34(16)15-27(2,3)30)24-21(28)11-17(12-22(24)29)33-13-18(14-33)32(4)5/h6-9,11-12,16,18,26,31H,10,13-15H2,1-5H3/t16-,26-/m1/s1
InChIKeyWJDAHKFBNSZJKZ-AKJBCIBTSA-N
XLogP5.28
TPSA25.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine?
The IUPAC name of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine (CID 166626892) is 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine?
The canonical SMILES for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(N(C)C)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine?
The InChIKey is WJDAHKFBNSZJKZ-AKJBCIBTSA-N. The full InChI is InChI=1S/C27H33F3N4/c1-16-10-20-19-8-6-7-9-23(19)31-25(20)26(34(16)15-27(2,3)30)24-21(28)11-17(12-22(24)29)33-13-18(14-33)32(4)5/h6-9,11-12,16,18,26,31H,10,13-15H2,1-5H3/t16-,26-/m1/s1.
What are the key properties of 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine?
1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine has a molecular weight of 470.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-N,N-dimethylazetidin-3-amine is sourced from PubChem (CID 166626892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).