N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H20FN9O2 — CID 155342760

IUPACN-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(c2ncn[nH]2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C21H20FN9O2/c1-29-8-13(19-24-11-25-27-19)9-31-18(20(29)32)15-10-30(5-4-17(15)28-31)21(33)26-14-2-3-16(22)12(6-14)7-23/h2-3,6,11,13H,4-5,8-10H2,1H3,(H,26,33)(H,24,25,27)
InChIKeyRKPIRKNMRHHBGD-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.47
Rot. Bonds2

About N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155342760) has the molecular formula C21H20FN9O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155342760
Molecular FormulaC21H20FN9O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC NameN-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESCN1CC(c2ncn[nH]2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C21H20FN9O2/c1-29-8-13(19-24-11-25-27-19)9-31-18(20(29)32)15-10-30(5-4-17(15)28-31)21(33)26-14-2-3-16(22)12(6-14)7-23/h2-3,6,11,13H,4-5,8-10H2,1H3,(H,26,33)(H,24,25,27)
InChIKeyRKPIRKNMRHHBGD-UHFFFAOYSA-N
XLogP1.47
TPSA135.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 163201635
N-(3-cyano-4-fluorophenyl)-11-(2,2-difluoroethoxy)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434976
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-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
N-(3-cyano-4-fluorophenyl)-12-(2-hydroxypropyl)-13-methyl-14-oxo-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 154933239
N-(4-fluoro-3-methylphenyl)-13-methyl-11-(methylaminomethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146715834
N-(3-chloro-4-fluorophenyl)-13-methyl-14-oxo-11-piperidin-1-yl-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435090
(11R)-N-(4-fluoro-3-isocyanophenyl)-11-[(1R)-1-hydroxypropyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 153499722
(5R,11R)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-11-(1,2-oxazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 155342953
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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155342760) is N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CN1CC(c2ncn[nH]2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is RKPIRKNMRHHBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN9O2/c1-29-8-13(19-24-11-25-27-19)9-31-18(20(29)32)15-10-30(5-4-17(15)28-31)21(33)26-14-2-3-16(22)12(6-14)7-23/h2-3,6,11,13H,4-5,8-10H2,1H3,(H,26,33)(H,24,25,27).
What are the key properties of N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-13-methyl-14-oxo-11-(1H-1,2,4-triazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155342760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).