N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide

C22H20F4N4O4S — CID 134203556

IUPACN-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CC(=O)NC1CCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O4S/c1-34-21-13(12-30(29-21)15-4-9-19(27-11-15)22(24,25)26)10-20(31)28-17-7-8-18(17)35(32,33)16-5-2-14(23)3-6-16/h2-6,9,11-12,17-18H,7-8,10H2,1H3,(H,28,31)
InChIKeyMJYWLKTXRPVKEZ-UHFFFAOYSA-N
MW512.49 g/mol
LogP3.10
Rot. Bonds7

About N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide

N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide (PubChem CID 134203556) has the molecular formula C22H20F4N4O4S and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide
PubChem CID134203556
Molecular FormulaC22H20F4N4O4S
Molecular Weight512.49 g/mol
Exact Mass512.11
IUPAC NameN-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CC(=O)NC1CCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O4S/c1-34-21-13(12-30(29-21)15-4-9-19(27-11-15)22(24,25)26)10-20(31)28-17-7-8-18(17)35(32,33)16-5-2-14(23)3-6-16/h2-6,9,11-12,17-18H,7-8,10H2,1H3,(H,28,31)
InChIKeyMJYWLKTXRPVKEZ-UHFFFAOYSA-N
XLogP3.10
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide (CID 134203556) is N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CC(=O)NC1CCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The InChIKey is MJYWLKTXRPVKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O4S/c1-34-21-13(12-30(29-21)15-4-9-19(27-11-15)22(24,25)26)10-20(31)28-17-7-8-18(17)35(32,33)16-5-2-14(23)3-6-16/h2-6,9,11-12,17-18H,7-8,10H2,1H3,(H,28,31).
What are the key properties of N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide has a molecular weight of 512.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 134203556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).