N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide

C21H19ClF2N4O — CID 23140266

IUPACN-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide
SMILESCC1(C)CN(C2(C#N)CN(C(=O)Nc3cc(F)cc(Cl)c3)C2)c2ccc(F)cc21
InChIInChI=1S/C21H19ClF2N4O/c1-20(2)10-28(18-4-3-14(23)8-17(18)20)21(9-25)11-27(12-21)19(29)26-16-6-13(22)5-15(24)7-16/h3-8H,10-12H2,1-2H3,(H,26,29)
InChIKeyFIOUQXDLCPPKNC-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.53
Rot. Bonds2

About N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide

N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide (PubChem CID 23140266) has the molecular formula C21H19ClF2N4O and a molecular weight of 416.86 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide
PubChem CID23140266
Molecular FormulaC21H19ClF2N4O
Molecular Weight416.86 g/mol
Exact Mass416.12
IUPAC NameN-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide
SMILESCC1(C)CN(C2(C#N)CN(C(=O)Nc3cc(F)cc(Cl)c3)C2)c2ccc(F)cc21
InChIInChI=1S/C21H19ClF2N4O/c1-20(2)10-28(18-4-3-14(23)8-17(18)20)21(9-25)11-27(12-21)19(29)26-16-6-13(22)5-15(24)7-16/h3-8H,10-12H2,1-2H3,(H,26,29)
InChIKeyFIOUQXDLCPPKNC-UHFFFAOYSA-N
XLogP4.53
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide (CID 23140266) is N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide is CC1(C)CN(C2(C#N)CN(C(=O)Nc3cc(F)cc(Cl)c3)C2)c2ccc(F)cc21.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide?
The InChIKey is FIOUQXDLCPPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O/c1-20(2)10-28(18-4-3-14(23)8-17(18)20)21(9-25)11-27(12-21)19(29)26-16-6-13(22)5-15(24)7-16/h3-8H,10-12H2,1-2H3,(H,26,29).
What are the key properties of N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide?
N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide has a molecular weight of 416.86 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-3-cyano-3-(5-fluoro-3,3-dimethyl-2H-indol-1-yl)azetidine-1-carboxamide is sourced from PubChem (CID 23140266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).