N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H19F3N6O2 — CID 155341285

IUPACN-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#CCC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1)C3
InChIInChI=1S/C21H19F3N6O2/c22-16-2-1-14(9-13(16)10-26)27-19(31)29-8-3-17-15(11-29)18-21(23,24)5-4-20(32,6-7-25)12-30(18)28-17/h1-2,9,32H,3-6,8,11-12H2,(H,27,31)
InChIKeyFQMQKHXRHMNTHH-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.01
Rot. Bonds2

About N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341285) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341285
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#CCC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1)C3
InChIInChI=1S/C21H19F3N6O2/c22-16-2-1-14(9-13(16)10-26)27-19(31)29-8-3-17-15(11-29)18-21(23,24)5-4-20(32,6-7-25)12-30(18)28-17/h1-2,9,32H,3-6,8,11-12H2,(H,27,31)
InChIKeyFQMQKHXRHMNTHH-UHFFFAOYSA-N
XLogP3.01
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341285) is N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#CCC1(O)CCC(F)(F)c2c3c(nn2C1)CCN(C(=O)Nc1ccc(F)c(C#N)c1)C3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is FQMQKHXRHMNTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-16-2-1-14(9-13(16)10-26)27-19(31)29-8-3-17-15(11-29)18-21(23,24)5-4-20(32,6-7-25)12-30(18)28-17/h1-2,9,32H,3-6,8,11-12H2,(H,27,31).
What are the key properties of N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-11-(cyanomethyl)-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).