N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

C21H22FN7O3S — CID 39022788

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)no1
InChIInChI=1S/C21H22FN7O3S/c1-13-9-18(28-32-13)26-20(31)12-33-11-19(30)25-8-2-3-17-16(10-23)21(24)29(27-17)15-6-4-14(22)5-7-15/h4-7,9H,2-3,8,11-12,24H2,1H3,(H,25,30)(H,26,28,31)
InChIKeyYLWRSAGDBNPDJM-UHFFFAOYSA-N
MW471.52 g/mol
LogP2.18
Rot. Bonds10

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 39022788) has the molecular formula C21H22FN7O3S and a molecular weight of 471.52 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID39022788
Molecular FormulaC21H22FN7O3S
Molecular Weight471.52 g/mol
Exact Mass471.15
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)no1
InChIInChI=1S/C21H22FN7O3S/c1-13-9-18(28-32-13)26-20(31)12-33-11-19(30)25-8-2-3-17-16(10-23)21(24)29(27-17)15-6-4-14(22)5-7-15/h4-7,9H,2-3,8,11-12,24H2,1H3,(H,25,30)(H,26,28,31)
InChIKeyYLWRSAGDBNPDJM-UHFFFAOYSA-N
XLogP2.18
TPSA151.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 39022788) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1cc(NC(=O)CSCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)no1.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is YLWRSAGDBNPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3S/c1-13-9-18(28-32-13)26-20(31)12-33-11-19(30)25-8-2-3-17-16(10-23)21(24)29(27-17)15-6-4-14(22)5-7-15/h4-7,9H,2-3,8,11-12,24H2,1H3,(H,25,30)(H,26,28,31).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 471.52 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 39022788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).