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LHJWYIRGJPUZQQ-UHFFFAOYSA-N

C22H23ClF3N5O3S — CID 122457987

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-chloro-3-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CC2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O3S/c1-13-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)11-27-20(18)31(29-13)12-14-7-9-30(10-8-14)35(2,33)34/h3-6,11,14H,7-10,12H2,1-2H3,(H,28,32)
InChIKeyLHJWYIRGJPUZQQ-UHFFFAOYSA-N
MW529.97 g/mol
LogP4.34
Rot. Bonds5

About LHJWYIRGJPUZQQ-UHFFFAOYSA-N

LHJWYIRGJPUZQQ-UHFFFAOYSA-N (PubChem CID 122457987) has the molecular formula C22H23ClF3N5O3S and a molecular weight of 529.97 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameLHJWYIRGJPUZQQ-UHFFFAOYSA-N
PubChem CID122457987
Molecular FormulaC22H23ClF3N5O3S
Molecular Weight529.97 g/mol
Exact Mass529.12
IUPAC Name4-chloro-3-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(CC2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C22H23ClF3N5O3S/c1-13-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)11-27-20(18)31(29-13)12-14-7-9-30(10-8-14)35(2,33)34/h3-6,11,14H,7-10,12H2,1-2H3,(H,28,32)
InChIKeyLHJWYIRGJPUZQQ-UHFFFAOYSA-N
XLogP4.34
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of LHJWYIRGJPUZQQ-UHFFFAOYSA-N?
The IUPAC name of LHJWYIRGJPUZQQ-UHFFFAOYSA-N (CID 122457987) is 4-chloro-3-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for LHJWYIRGJPUZQQ-UHFFFAOYSA-N?
The canonical SMILES for LHJWYIRGJPUZQQ-UHFFFAOYSA-N is Cc1nn(CC2CCN(S(C)(=O)=O)CC2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of LHJWYIRGJPUZQQ-UHFFFAOYSA-N?
The InChIKey is LHJWYIRGJPUZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3S/c1-13-18-19(23)17(21(32)28-16-5-3-15(4-6-16)22(24,25)26)11-27-20(18)31(29-13)12-14-7-9-30(10-8-14)35(2,33)34/h3-6,11,14H,7-10,12H2,1-2H3,(H,28,32).
What are the key properties of LHJWYIRGJPUZQQ-UHFFFAOYSA-N?
LHJWYIRGJPUZQQ-UHFFFAOYSA-N has a molecular weight of 529.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for LHJWYIRGJPUZQQ-UHFFFAOYSA-N is sourced from PubChem (CID 122457987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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