N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide

C22H21FN6OS — CID 166843365

IUPACN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Sc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H21FN6OS/c1-13-11-29(12-24)14(2)21(13)26-22(30)19-9-18(27-28-19)17-10-25-8-7-20(17)31-16-5-3-15(23)4-6-16/h3-10,13-14,21H,11H2,1-2H3,(H,26,30)(H,27,28)/t13?,14?,21-/m1/s1
InChIKeyIBQBRLJDCBWFBR-OCJVHDGVSA-N
MW436.52 g/mol
LogP3.68
Rot. Bonds5

About N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide

N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide (PubChem CID 166843365) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
PubChem CID166843365
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC NameN-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide
SMILESCC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Sc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H21FN6OS/c1-13-11-29(12-24)14(2)21(13)26-22(30)19-9-18(27-28-19)17-10-25-8-7-20(17)31-16-5-3-15(23)4-6-16/h3-10,13-14,21H,11H2,1-2H3,(H,26,30)(H,27,28)/t13?,14?,21-/m1/s1
InChIKeyIBQBRLJDCBWFBR-OCJVHDGVSA-N
XLogP3.68
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide (CID 166843365) is N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide is CC1CN(C#N)C(C)[C@@H]1NC(=O)c1cc(-c2cnccc2Sc2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IBQBRLJDCBWFBR-OCJVHDGVSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-13-11-29(12-24)14(2)21(13)26-22(30)19-9-18(27-28-19)17-10-25-8-7-20(17)31-16-5-3-15(23)4-6-16/h3-10,13-14,21H,11H2,1-2H3,(H,26,30)(H,27,28)/t13?,14?,21-/m1/s1.
What are the key properties of N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide?
N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyano-2,4-dimethylpyrrolidin-3-yl]-3-[4-(4-fluorophenyl)sulfanyl-3-pyridinyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).