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]azetidine-3-carbonitrile

C26H27F3N4 — CID 166626033

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]azetidine-3-carbonitrile
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C#N)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H27F3N4/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)29)23-20(27)9-17(10-21(23)28)32-12-16(11-30)13-32/h4-7,9-10,15-16,25,31H,8,12-14H2,1-3H3/t15-,25-/m1/s1
InChIKeyYPBGOOHCEVJLME-SGANQWHYSA-N
MW452.52 g/mol
LogP5.49
Rot. Bonds4

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]azetidine-3-carbonitrile

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]azetidine-3-carbonitrile (PubChem CID 166626033) has the molecular formula C26H27F3N4 and a molecular weight of 452.52 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]azetidine-3-carbonitrile.

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]azetidine-3-carbonitrile
PubChem CID166626033
Molecular FormulaC26H27F3N4
Molecular Weight452.52 g/mol
Exact Mass452.22
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]azetidine-3-carbonitrile
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C#N)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C26H27F3N4/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)29)23-20(27)9-17(10-21(23)28)32-12-16(11-30)13-32/h4-7,9-10,15-16,25,31H,8,12-14H2,1-3H3/t15-,25-/m1/s1
InChIKeyYPBGOOHCEVJLME-SGANQWHYSA-N
XLogP5.49
TPSA46.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.49
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]azetidine-3-carbonitrile?
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]azetidine-3-carbonitrile (CID 166626033) 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]azetidine-3-carbonitrile.
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]azetidine-3-carbonitrile?
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]azetidine-3-carbonitrile is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C#N)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]azetidine-3-carbonitrile?
The InChIKey is YPBGOOHCEVJLME-SGANQWHYSA-N. The full InChI is InChI=1S/C26H27F3N4/c1-15-8-19-18-6-4-5-7-22(18)31-24(19)25(33(15)14-26(2,3)29)23-20(27)9-17(10-21(23)28)32-12-16(11-30)13-32/h4-7,9-10,15-16,25,31H,8,12-14H2,1-3H3/t15-,25-/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]azetidine-3-carbonitrile?
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]azetidine-3-carbonitrile has a molecular weight of 452.52 g/mol, XLogP of 5.49, 4 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]azetidine-3-carbonitrile is sourced from PubChem (CID 166626033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).