3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

C23H18F2N6O2S — CID 167187793

About 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile

3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 167187793) has the molecular formula C23H18F2N6O2S and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• PubChem CID: 167187793
• Molecular Formula: C23H18F2N6O2S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.12
• IUPAC Name: 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• SMILES: Cc1ncsc1-c1cc(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(C#N)c3)C2)c(F)cn1
• InChI: InChI=1S/C23H18F2N6O2S/c1-13-22(34-12-28-13)19-7-21(18(25)9-27-19)33-17-10-30(11-17)23(32)31-20(2-3-29-31)15-4-14(8-26)5-16(24)6-15/h3-7,9,12,17,20H,2,10-11H2,1H3
• InChIKey: LOMLZTWEOUJEHD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 94.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The IUPAC name of 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 167187793) is 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The canonical SMILES for 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is Cc1ncsc1-c1cc(OC2CN(C(=O)N3N=CCC3c3cc(F)cc(C#N)c3)C2)c(F)cn1.

What is the InChIKey of 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

The InChIKey is LOMLZTWEOUJEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2S/c1-13-22(34-12-28-13)19-7-21(18(25)9-27-19)33-17-10-30(11-17)23(32)31-20(2-3-29-31)15-4-14(8-26)5-16(24)6-15/h3-7,9,12,17,20H,2,10-11H2,1H3.

What are the key properties of 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile?

3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 480.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[3-[[5-fluoro-2-(4-methyl-1,3-thiazol-5-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 167187793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).