5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile

C23H21FN8O2 — CID 167187959

About 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile

5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile (PubChem CID 167187959) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile
• PubChem CID: 167187959
• Molecular Formula: C23H21FN8O2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.18
• IUPAC Name: 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile
• SMILES: Cc1cnn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cncc(C#N)c3)C2)c(F)cn1
• InChI: InChI=1S/C23H21FN8O2/c1-14-8-29-30(2)22(14)19-6-21(18(24)11-27-19)34-17-12-31(13-17)23(33)32-20(3-4-28-32)16-5-15(7-25)9-26-10-16/h4-6,8-11,17,20H,3,12-13H2,1-2H3/t20-/m0/s1
• InChIKey: KKIKHLOGTMBNEY-FQEVSTJZSA-N
• XLogP: 2.81
• TPSA: 112.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile (CID 167187959) is 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile is Cc1cnn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cncc(C#N)c3)C2)c(F)cn1.

What is the InChIKey of 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile?

The InChIKey is KKIKHLOGTMBNEY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-14-8-29-30(2)22(14)19-6-21(18(24)11-27-19)34-17-12-31(13-17)23(33)32-20(3-4-28-32)16-5-15(7-25)9-26-10-16/h4-6,8-11,17,20H,3,12-13H2,1-2H3/t20-/m0/s1.

What are the key properties of 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile?

5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 460.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).