3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine

C25H28FN5O4S — CID 172631546

IUPAC3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(-c4cnn(C5CNC5)c4)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C25H28FN5O4S/c1-25(2,3)36(32,33)22-14-30-20(12-28-23(30)8-21(22)34-4)15-6-18(24(35-5)19(26)7-15)16-9-29-31(13-16)17-10-27-11-17/h6-9,12-14,17,27H,10-11H2,1-5H3
InChIKeyOSAUWLPYTUEYOM-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.74
Rot. Bonds6

About 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine

3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine (PubChem CID 172631546) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine
PubChem CID172631546
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine
SMILESCOc1cc2ncc(-c3cc(F)c(OC)c(-c4cnn(C5CNC5)c4)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C25H28FN5O4S/c1-25(2,3)36(32,33)22-14-30-20(12-28-23(30)8-21(22)34-4)15-6-18(24(35-5)19(26)7-15)16-9-29-31(13-16)17-10-27-11-17/h6-9,12-14,17,27H,10-11H2,1-5H3
InChIKeyOSAUWLPYTUEYOM-UHFFFAOYSA-N
XLogP3.74
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine?
The IUPAC name of 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine (CID 172631546) is 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine.
What is the SMILES notation for 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine?
The canonical SMILES for 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine is COc1cc2ncc(-c3cc(F)c(OC)c(-c4cnn(C5CNC5)c4)c3)n2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine?
The InChIKey is OSAUWLPYTUEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-25(2,3)36(32,33)22-14-30-20(12-28-23(30)8-21(22)34-4)15-6-18(24(35-5)19(26)7-15)16-9-29-31(13-16)17-10-27-11-17/h6-9,12-14,17,27H,10-11H2,1-5H3.
What are the key properties of 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine?
3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine has a molecular weight of 513.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-5-fluoro-4-methoxyphenyl]-6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridine is sourced from PubChem (CID 172631546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).