N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine

C17H13ClF3N7S — CID 17023869

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 17023869) has the molecular formula C17H13ClF3N7S and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 17023869
• Molecular Formula: C17H13ClF3N7S
• Molecular Weight: 439.85 g/mol
• Exact Mass: 439.06
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine
• SMILES: Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C(F)F
• InChI: InChI=1S/C17H13ClF3N7S/c1-9-7-13(25-28(9)16(20)21)15-23-24-17(29-15)22-14-5-6-27(26-14)8-10-11(18)3-2-4-12(10)19/h2-7,16H,8H2,1H3,(H,22,24,26)
• InChIKey: SFGNIZGSVIHKBL-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.85
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine (CID 17023869) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine is Cc1cc(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)nn1C(F)F.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine?

The InChIKey is SFGNIZGSVIHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N7S/c1-9-7-13(25-28(9)16(20)21)15-23-24-17(29-15)22-14-5-6-27(26-14)8-10-11(18)3-2-4-12(10)19/h2-7,16H,8H2,1H3,(H,22,24,26).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 439.85 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[1-(difluoromethyl)-5-methylpyrazol-3-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17023869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).