N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide

C20H17F3N6O2S — CID 164811151

IUPACN-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide
SMILESO=C(Nc1snnc1C(=O)Nc1ccc(N2CCCC2)cc1)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6O2S/c21-20(22,23)13-9-12(10-24-11-13)17(30)26-19-16(27-28-32-19)18(31)25-14-3-5-15(6-4-14)29-7-1-2-8-29/h3-6,9-11H,1-2,7-8H2,(H,25,31)(H,26,30)
InChIKeyGXOPOUBTAKNOMO-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.06
Rot. Bonds5

About N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide

N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide (PubChem CID 164811151) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide
PubChem CID164811151
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide
SMILESO=C(Nc1snnc1C(=O)Nc1ccc(N2CCCC2)cc1)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N6O2S/c21-20(22,23)13-9-12(10-24-11-13)17(30)26-19-16(27-28-32-19)18(31)25-14-3-5-15(6-4-14)29-7-1-2-8-29/h3-6,9-11H,1-2,7-8H2,(H,25,31)(H,26,30)
InChIKeyGXOPOUBTAKNOMO-UHFFFAOYSA-N
XLogP4.06
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide
CID 164811168
5-piperidin-1-yl-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 109226590
5-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109226589
N-[4-(trifluoromethyl)phenyl]-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 165073935
N-(4-acetamidophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225827
N-(4-acetamidophenyl)-5-(azepan-1-yl)pyridine-3-carboxamide
CID 109241376
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611
N-[4-[3-[4-(1-fluoroethoxy)phenyl]propanoyl]thiadiazol-5-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 165092375
5-(prop-2-enylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109224296
3-N-(3-methoxypropyl)-5-N-(4-pyrrolidin-1-ylphenyl)pyridine-3,5-dicarboxamide
CID 109103690
5-(3-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109246036

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide (CID 164811151) is N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide is O=C(Nc1snnc1C(=O)Nc1ccc(N2CCCC2)cc1)c1cncc(C(F)(F)F)c1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide?
The InChIKey is GXOPOUBTAKNOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c21-20(22,23)13-9-12(10-24-11-13)17(30)26-19-16(27-28-32-19)18(31)25-14-3-5-15(6-4-14)29-7-1-2-8-29/h3-6,9-11H,1-2,7-8H2,(H,25,31)(H,26,30).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide?
N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]thiadiazole-4-carboxamide is sourced from PubChem (CID 164811151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).