3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

C21H18F5N3O3S — CID 155511986

IUPAC3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H18F5N3O3S/c1-28-20-6-7-29(33(30,31)17-4-2-13(3-5-17)21(24,25)26)11-18(20)19(27-28)12-32-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyVBISAJVXNQJHFT-UHFFFAOYSA-N
MW487.45 g/mol
LogP4.04
Rot. Bonds5

About 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine

3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (PubChem CID 155511986) has the molecular formula C21H18F5N3O3S and a molecular weight of 487.45 g/mol. Its IUPAC name is 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
PubChem CID155511986
Molecular FormulaC21H18F5N3O3S
Molecular Weight487.45 g/mol
Exact Mass487.10
IUPAC Name3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
SMILESCn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H18F5N3O3S/c1-28-20-6-7-29(33(30,31)17-4-2-13(3-5-17)21(24,25)26)11-18(20)19(27-28)12-32-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11-12H2,1H3
InChIKeyVBISAJVXNQJHFT-UHFFFAOYSA-N
XLogP4.04
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The IUPAC name of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine (CID 155511986) is 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is Cn1nc(COc2cc(F)cc(F)c2)c2c1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
The InChIKey is VBISAJVXNQJHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3S/c1-28-20-6-7-29(33(30,31)17-4-2-13(3-5-17)21(24,25)26)11-18(20)19(27-28)12-32-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11-12H2,1H3.
What are the key properties of 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine?
3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine has a molecular weight of 487.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenoxy)methyl]-1-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 155511986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).