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

C20H20F3N5O2 — CID 155341501

IUPACN-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CO)C4)ccc1F
InChIInChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30)
InChIKeyFNJJFEZEIJRCKM-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.98
Rot. Bonds2

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

N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341501) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341501
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC NameN-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESN#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CO)C4)ccc1F
InChIInChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30)
InChIKeyFNJJFEZEIJRCKM-UHFFFAOYSA-N
XLogP2.98
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3-cyano-4-fluorophenyl)carbamoyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methylcarbamic acid
CID 155341485
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-[[(2,2,2-trifluoroacetyl)amino]methyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155341390
(12S)-N-(3-cyano-4-fluorophenyl)-14,14-difluoro-12-(hydroxymethyl)-12-sulfanyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155352885
CID 155731852
CID 155731852
(11R)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-N-(4-fluoro-3-isocyanophenyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 164828889
N-(3-cyano-4-fluorophenyl)-11-hydroxy-14,14-dioxo-14λ6-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155358656
(5R,11R)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650569
(5R,11S)-14,14-difluoro-N-(4-fluoro-3-methylphenyl)-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 167650567
N-(3-cyano-4-fluorophenyl)-11-[(2,2-difluoroethylamino)methyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434892
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-[(2,2,2-trifluoroethylamino)methyl]-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434870
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
N-(3-cyano-4-fluorophenyl)-3,4,11,12,16-pentazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxamide
CID 155343303

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341501) is N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-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)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)C(F)(F)CCC(CO)C4)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is FNJJFEZEIJRCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-16-2-1-14(7-13(16)8-24)25-19(30)27-6-4-17-15(10-27)18-20(22,23)5-3-12(11-29)9-28(18)26-17/h1-2,7,12,29H,3-6,9-11H2,(H,25,30).
What are the key properties of N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-14,14-difluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).