N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C21H18FN7OS — CID 78903484

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H18FN7OS/c22-12-9-14(18-17(10-12)26-21(31)27-18)20(30)25-8-4-7-16-15(11-23)19(24)29(28-16)13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,24H2,(H,25,30)(H2,26,27,31)
InChIKeyPMBJXOLPFLBPNQ-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.37
Rot. Bonds6

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903484) has the molecular formula C21H18FN7OS and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903484
Molecular FormulaC21H18FN7OS
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H18FN7OS/c22-12-9-14(18-17(10-12)26-21(31)27-18)20(30)25-8-4-7-16-15(11-23)19(24)29(28-16)13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,24H2,(H,25,30)(H2,26,27,31)
InChIKeyPMBJXOLPFLBPNQ-UHFFFAOYSA-N
XLogP3.37
TPSA128.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methylquinoline-4-carboxamide
CID 38307462
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 38772367
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 46438991
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 39003067
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55636675
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
CID 55910719
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1,3-benzodioxole-4-carboxamide
CID 55835323
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903484) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is N#Cc1c(CCCNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)nn(-c2ccccc2)c1N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is PMBJXOLPFLBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7OS/c22-12-9-14(18-17(10-12)26-21(31)27-18)20(30)25-8-4-7-16-15(11-23)19(24)29(28-16)13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,24H2,(H,25,30)(H2,26,27,31).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).