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

C25H23F2N7O2 — CID 167187784

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

3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (PubChem CID 167187784) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• PubChem CID: 167187784
• Molecular Formula: C25H23F2N7O2
• Molecular Weight: 491.50 g/mol
• Exact Mass: 491.19
• IUPAC Name: 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile
• SMILES: Cc1nn(C)c(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)C2)c(F)cn1
• InChI: InChI=1S/C25H23F2N7O2/c1-14-24(15(2)32(3)31-14)21-9-23(20(27)11-29-21)36-19-12-33(13-19)25(35)34-22(4-5-30-34)17-6-16(10-28)7-18(26)8-17/h5-9,11,19,22H,4,12-13H2,1-3H3/t22-/m0/s1
• InChIKey: JOJMOBFEDFPQGI-QFIPXVFZSA-N
• XLogP: 3.86
• TPSA: 99.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile (CID 167187784) is 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile.

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

The canonical SMILES for 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is Cc1nn(C)c(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(C#N)c3)C2)c(F)cn1.

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

The InChIKey is JOJMOBFEDFPQGI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-14-24(15(2)32(3)31-14)21-9-23(20(27)11-29-21)36-19-12-33(13-19)25(35)34-22(4-5-30-34)17-6-16(10-28)7-18(26)8-17/h5-9,11,19,22H,4,12-13H2,1-3H3/t22-/m0/s1.

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

3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile has a molecular weight of 491.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[(3S)-2-[3-[[5-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)-4-pyridinyl]oxy]azetidine-1-carbonyl]-3,4-dihydropyrazol-3-yl]benzonitrile is sourced from PubChem (CID 167187784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).