3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid

C19H18ClF3N6O3 — CID 89420895

IUPAC3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(=O)O)C1
InChIInChI=1S/C19H18ClF3N6O3/c1-7(29-18-12(14(27-29)16(22)23)17(24)25-6-26-18)9-3-10(20)13(21)11(15(9)32-2)8-4-28(5-8)19(30)31/h3,6-8,16H,4-5H2,1-2H3,(H,30,31)(H2,24,25,26)
InChIKeyJTLGSHSLZQKWCS-UHFFFAOYSA-N
MW470.84 g/mol
LogP3.83
Rot. Bonds5

About 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid

3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid (PubChem CID 89420895) has the molecular formula C19H18ClF3N6O3 and a molecular weight of 470.84 g/mol. Its IUPAC name is 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
PubChem CID89420895
Molecular FormulaC19H18ClF3N6O3
Molecular Weight470.84 g/mol
Exact Mass470.11
IUPAC Name3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid
SMILESCOc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(=O)O)C1
InChIInChI=1S/C19H18ClF3N6O3/c1-7(29-18-12(14(27-29)16(22)23)17(24)25-6-26-18)9-3-10(20)13(21)11(15(9)32-2)8-4-28(5-8)19(30)31/h3,6-8,16H,4-5H2,1-2H3,(H,30,31)(H2,24,25,26)
InChIKeyJTLGSHSLZQKWCS-UHFFFAOYSA-N
XLogP3.83
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid (CID 89420895) is 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid is COc1c(C(C)n2nc(C(F)F)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(=O)O)C1.
What is the InChIKey of 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid?
The InChIKey is JTLGSHSLZQKWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O3/c1-7(29-18-12(14(27-29)16(22)23)17(24)25-6-26-18)9-3-10(20)13(21)11(15(9)32-2)8-4-28(5-8)19(30)31/h3,6-8,16H,4-5H2,1-2H3,(H,30,31)(H2,24,25,26).
What are the key properties of 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid?
3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid has a molecular weight of 470.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[4-amino-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 89420895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).