(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C26H29F4N3 — CID 166630341

IUPAC(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H29F4N3/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-16(11-27)13-32/h4-7,9-10,15-16,25,31H,8,11-14H2,1-3H3/t15-,25-/m1/s1
InChIKeyPQLNPBZOUBHAHI-SGANQWHYSA-N
MW459.53 g/mol
LogP5.94
Rot. Bonds5

About (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166630341) has the molecular formula C26H29F4N3 and a molecular weight of 459.53 g/mol. Its IUPAC name is (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID166630341
Molecular FormulaC26H29F4N3
Molecular Weight459.53 g/mol
Exact Mass459.23
IUPAC Name(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H29F4N3/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-16(11-27)13-32/h4-7,9-10,15-16,25,31H,8,11-14H2,1-3H3/t15-,25-/m1/s1
InChIKeyPQLNPBZOUBHAHI-SGANQWHYSA-N
XLogP5.94
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166630341) is (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is PQLNPBZOUBHAHI-SGANQWHYSA-N. The full InChI is InChI=1S/C26H29F4N3/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)30)23-20(28)9-17(10-21(23)29)32-12-16(11-27)13-32/h4-7,9-10,15-16,25,31H,8,11-14H2,1-3H3/t15-,25-/m1/s1.
What are the key properties of (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 459.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-[2,6-difluoro-4-[3-(fluoromethyl)azetidin-1-yl]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166630341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).