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

C22H21FN8O2 — CID 163201635

IUPACN-(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
SMILESCN1CC(c2ccn[nH]2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C22H21FN8O2/c1-29-10-14(18-4-6-25-27-18)11-31-20(21(29)32)16-12-30(7-5-19(16)28-31)22(33)26-15-2-3-17(23)13(8-15)9-24/h2-4,6,8,14H,5,7,10-12H2,1H3,(H,25,27)(H,26,33)
InChIKeyTZWMWIREGAEACL-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.08
Rot. Bonds2

About 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

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 (PubChem CID 163201635) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID163201635
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC NameN-(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
SMILESCN1CC(c2ccn[nH]2)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(C#N)c1)CC3
InChIInChI=1S/C22H21FN8O2/c1-29-10-14(18-4-6-25-27-18)11-31-20(21(29)32)16-12-30(7-5-19(16)28-31)22(33)26-15-2-3-17(23)13(8-15)9-24/h2-4,6,8,14H,5,7,10-12H2,1H3,(H,25,27)(H,26,33)
InChIKeyTZWMWIREGAEACL-UHFFFAOYSA-N
XLogP2.08
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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)-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
(5R,11S)-N-(3-cyano-4-fluorophenyl)-5,13-dimethyl-3-oxo-11-(1H-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 175801060
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
(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-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
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)-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(c2ccn[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-pyrazol-5-yl)-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is TZWMWIREGAEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-29-10-14(18-4-6-25-27-18)11-31-20(21(29)32)16-12-30(7-5-19(16)28-31)22(33)26-15-2-3-17(23)13(8-15)9-24/h2-4,6,8,14H,5,7,10-12H2,1H3,(H,25,27)(H,26,33).
What are the key properties of 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?
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 has a molecular weight of 448.46 g/mol, XLogP of 2.08, 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)-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 is sourced from PubChem (CID 163201635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).