4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile

C27H28F5N5 — CID 164855412

IUPAC4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile
SMILESCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCC#N)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C27H28F5N5/c1-16-10-20-19-6-2-3-7-23(19)35-25(20)26(37(16)15-27(30,31)32)24-21(28)11-17(12-22(24)29)34-18-13-36(14-18)9-5-4-8-33/h2-3,6-7,11-12,16,18,26,34-35H,4-5,9-10,13-15H2,1H3
InChIKeySPDICWRVMDHHQQ-UHFFFAOYSA-N
MW517.55 g/mol
LogP5.74
Rot. Bonds7

About 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile

4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile (PubChem CID 164855412) has the molecular formula C27H28F5N5 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile
PubChem CID164855412
Molecular FormulaC27H28F5N5
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile
SMILESCC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCC#N)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C27H28F5N5/c1-16-10-20-19-6-2-3-7-23(19)35-25(20)26(37(16)15-27(30,31)32)24-21(28)11-17(12-22(24)29)34-18-13-36(14-18)9-5-4-8-33/h2-3,6-7,11-12,16,18,26,34-35H,4-5,9-10,13-15H2,1H3
InChIKeySPDICWRVMDHHQQ-UHFFFAOYSA-N
XLogP5.74
TPSA58.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile?
The IUPAC name of 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile (CID 164855412) is 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile?
The canonical SMILES for 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile is CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCC#N)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile?
The InChIKey is SPDICWRVMDHHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5/c1-16-10-20-19-6-2-3-7-23(19)35-25(20)26(37(16)15-27(30,31)32)24-21(28)11-17(12-22(24)29)34-18-13-36(14-18)9-5-4-8-33/h2-3,6-7,11-12,16,18,26,34-35H,4-5,9-10,13-15H2,1H3.
What are the key properties of 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile?
4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile has a molecular weight of 517.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]anilino]azetidin-1-yl]butanenitrile is sourced from PubChem (CID 164855412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).