N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C19H20F2N8S — CID 46946756

About N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46946756) has the molecular formula C19H20F2N8S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 46946756
• Molecular Formula: C19H20F2N8S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.15
• IUPAC Name: N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
• SMILES: Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4c(F)ccc(N)c4F)n3)s2)n1
• InChI: InChI=1S/C19H20F2N8S/c1-10-8-11(2)29(26-10)12(3)18-24-25-19(30-18)23-16-6-7-28(27-16)9-13-14(20)4-5-15(22)17(13)21/h4-8,12H,9,22H2,1-3H3,(H,23,25,27)
• InChIKey: PGBVPBBKCZEBGJ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 99.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 46946756) is N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1cc(C)n(C(C)c2nnc(Nc3ccn(Cc4c(F)ccc(N)c4F)n3)s2)n1.

What is the InChIKey of N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

The InChIKey is PGBVPBBKCZEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N8S/c1-10-8-11(2)29(26-10)12(3)18-24-25-19(30-18)23-16-6-7-28(27-16)9-13-14(20)4-5-15(22)17(13)21/h4-8,12H,9,22H2,1-3H3,(H,23,25,27).

What are the key properties of N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?

N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 430.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-amino-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46946756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).