4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile

C19H14F3N5S — CID 70975080

About 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile

4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 70975080) has the molecular formula C19H14F3N5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
• PubChem CID: 70975080
• Molecular Formula: C19H14F3N5S
• Molecular Weight: 401.42 g/mol
• Exact Mass: 401.09
• IUPAC Name: 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
• SMILES: N#Cc1ccc(F)c(-c2nnc(NCC3(c4ncccc4F)CC(F)C3)s2)c1
• InChI: InChI=1S/C19H14F3N5S/c20-12-7-19(8-12,16-15(22)2-1-5-24-16)10-25-18-27-26-17(28-18)13-6-11(9-23)3-4-14(13)21/h1-6,12H,7-8,10H2,(H,25,27)
• InChIKey: PMXFINWGLMXRAH-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.42
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile?

The IUPAC name of 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile (CID 70975080) is 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile.

What is the SMILES notation for 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile?

The canonical SMILES for 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile is N#Cc1ccc(F)c(-c2nnc(NCC3(c4ncccc4F)CC(F)C3)s2)c1.

What is the InChIKey of 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile?

The InChIKey is PMXFINWGLMXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5S/c20-12-7-19(8-12,16-15(22)2-1-5-24-16)10-25-18-27-26-17(28-18)13-6-11(9-23)3-4-14(13)21/h1-6,12H,7-8,10H2,(H,25,27).

What are the key properties of 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile?

4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 401.42 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 70975080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).