[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone

C21H22FN7O2S — CID 167187523

IUPAC[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cnc([C@@H]2CC=NN2C(=O)N2CC(Oc3cc(-c4c(C)cnn4C)ncc3F)C2)s1
InChIInChI=1S/C21H22FN7O2S/c1-12-7-26-27(3)19(12)16-6-18(15(22)9-23-16)31-14-10-28(11-14)21(30)29-17(4-5-25-29)20-24-8-13(2)32-20/h5-9,14,17H,4,10-11H2,1-3H3/t17-/m0/s1
InChIKeyKBNMZDNTFLBJBQ-KRWDZBQOSA-N
MW455.52 g/mol
LogP3.31
Rot. Bonds4

About [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone

[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 167187523) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID167187523
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCc1cnc([C@@H]2CC=NN2C(=O)N2CC(Oc3cc(-c4c(C)cnn4C)ncc3F)C2)s1
InChIInChI=1S/C21H22FN7O2S/c1-12-7-26-27(3)19(12)16-6-18(15(22)9-23-16)31-14-10-28(11-14)21(30)29-17(4-5-25-29)20-24-8-13(2)32-20/h5-9,14,17H,4,10-11H2,1-3H3/t17-/m0/s1
InChIKeyKBNMZDNTFLBJBQ-KRWDZBQOSA-N
XLogP3.31
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone (CID 167187523) is [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone is Cc1cnc([C@@H]2CC=NN2C(=O)N2CC(Oc3cc(-c4c(C)cnn4C)ncc3F)C2)s1.
What is the InChIKey of [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is KBNMZDNTFLBJBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-12-7-26-27(3)19(12)16-6-18(15(22)9-23-16)31-14-10-28(11-14)21(30)29-17(4-5-25-29)20-24-8-13(2)32-20/h5-9,14,17H,4,10-11H2,1-3H3/t17-/m0/s1.
What are the key properties of [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone?
[3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 455.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,4-dimethylpyrazol-5-yl)-5-fluoro-4-pyridinyl]oxy]azetidin-1-yl]-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 167187523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).