N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide

C22H23F3N6O3 — CID 145435003

IUPACN-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C(COCC(F)F)C3
InChIInChI=1S/C22H23F3N6O3/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)15(8-31(20)28-18)10-34-11-19(24)25/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33)
InChIKeyOKTKZPAURFKDKO-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.61
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide

N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide (PubChem CID 145435003) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
PubChem CID145435003
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC NameN-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
SMILESCC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C(COCC(F)F)C3
InChIInChI=1S/C22H23F3N6O3/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)15(8-31(20)28-18)10-34-11-19(24)25/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33)
InChIKeyOKTKZPAURFKDKO-UHFFFAOYSA-N
XLogP2.61
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide (CID 145435003) is N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide is CC1Cc2nn3c(c2CN1C(=O)Nc1ccc(F)c(C#N)c1)C(=O)N(C)C(COCC(F)F)C3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?
The InChIKey is OKTKZPAURFKDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-12-5-18-16(9-30(12)22(33)27-14-3-4-17(23)13(6-14)7-26)20-21(32)29(2)15(8-31(20)28-18)10-34-11-19(24)25/h3-4,6,12,15,19H,5,8-11H2,1-2H3,(H,27,33).
What are the key properties of N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?
N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-5-(2,2-difluoroethoxymethyl)-4,11-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide is sourced from PubChem (CID 145435003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).