N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide

C25H21FN6O2S — CID 39003115

IUPACN-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2ccc(NC(=O)c3cccs3)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C25H21FN6O2S/c26-17-7-11-19(12-8-17)32-23(28)20(15-27)21(31-32)3-1-13-29-24(33)16-5-9-18(10-6-16)30-25(34)22-4-2-14-35-22/h2,4-12,14H,1,3,13,28H2,(H,29,33)(H,30,34)
InChIKeyBROYBASKTMURCO-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.14
Rot. Bonds8

About N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 39003115) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID39003115
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC NameN-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
SMILESN#Cc1c(CCCNC(=O)c2ccc(NC(=O)c3cccs3)cc2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C25H21FN6O2S/c26-17-7-11-19(12-8-17)32-23(28)20(15-27)21(31-32)3-1-13-29-24(33)16-5-9-18(10-6-16)30-25(34)22-4-2-14-35-22/h2,4-12,14H,1,3,13,28H2,(H,29,33)(H,30,34)
InChIKeyBROYBASKTMURCO-UHFFFAOYSA-N
XLogP4.14
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide (CID 39003115) is N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide is N#Cc1c(CCCNC(=O)c2ccc(NC(=O)c3cccs3)cc2)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is BROYBASKTMURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c26-17-7-11-19(12-8-17)32-23(28)20(15-27)21(31-32)3-1-13-29-24(33)16-5-9-18(10-6-16)30-25(34)22-4-2-14-35-22/h2,4-12,14H,1,3,13,28H2,(H,29,33)(H,30,34).
What are the key properties of N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 39003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).