5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile

C24H20F3N7O2 — CID 166857882

About 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile (PubChem CID 166857882) has the molecular formula C24H20F3N7O2 and a molecular weight of 495.47 g/mol. Its IUPAC name is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile
• PubChem CID: 166857882
• Molecular Formula: C24H20F3N7O2
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.16
• IUPAC Name: 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile
• SMILES: Cc1c(C#N)nn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1
• InChI: InChI=1S/C24H20F3N7O2/c1-13-20(9-28)31-32(2)23(13)19-8-22(18(27)10-29-19)36-17-11-33(12-17)24(35)34-21(3-4-30-34)14-5-15(25)7-16(26)6-14/h4-8,10,17,21H,3,11-12H2,1-2H3/t21-/m0/s1
• InChIKey: NLCBLCFCVQMPQC-NRFANRHFSA-N
• XLogP: 3.70
• 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	495.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile?

The IUPAC name of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile (CID 166857882) is 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile.

What is the SMILES notation for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile?

The canonical SMILES for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile is Cc1c(C#N)nn(C)c1-c1cc(OC2CN(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)C2)c(F)cn1.

What is the InChIKey of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile?

The InChIKey is NLCBLCFCVQMPQC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20F3N7O2/c1-13-20(9-28)31-32(2)23(13)19-8-22(18(27)10-29-19)36-17-11-33(12-17)24(35)34-21(3-4-30-34)14-5-15(25)7-16(26)6-14/h4-8,10,17,21H,3,11-12H2,1-2H3/t21-/m0/s1.

What are the key properties of 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile?

5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile has a molecular weight of 495.47 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]azetidin-3-yl]oxy-5-fluoro-2-pyridinyl]-1,4-dimethylpyrazole-3-carbonitrile is sourced from PubChem (CID 166857882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).