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

C22H20F4N4O4S — CID 134203552

IUPACN-[(1R,2S)-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)N[C@@H]1CC[C@@H]1S(=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)/t17-,18+/m1/s1
InChIKeyMJYWLKTXRPVKEZ-MSOLQXFVSA-N
MW512.49 g/mol
LogP3.10
Rot. Bonds7

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

N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide (PubChem CID 134203552) has the molecular formula C22H20F4N4O4S and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide
PubChem CID134203552
Molecular FormulaC22H20F4N4O4S
Molecular Weight512.49 g/mol
Exact Mass512.11
IUPAC NameN-[(1R,2S)-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)N[C@@H]1CC[C@@H]1S(=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)/t17-,18+/m1/s1
InChIKeyMJYWLKTXRPVKEZ-MSOLQXFVSA-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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Related Compounds

US11236046, Example 153
CID 118019709
(2R,3S)-3-fluoro-1-(4-fluorophenylsulfonyl)-N-((3-methoxy-1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019758
US11236046, Example 125
CID 118019796
US10766878, Example 14
CID 134203420
US10766878, Example 34
CID 134203422
US10766878, Example 39
CID 134203425
US10766878, Example 40
CID 134203426
US10766878, Example 24
CID 134203531
US10766878, Example 25
CID 134203549
US10766878, Example 12
CID 134203556
US10766878, Example 8
CID 134203646
US10766878, Example 10
CID 134203647

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide (CID 134203552) is N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-[(1R,2S)-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)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
The InChIKey is MJYWLKTXRPVKEZ-MSOLQXFVSA-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)/t17-,18+/m1/s1.
What are the key properties of N-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide?
N-[(1R,2S)-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-[(1R,2S)-2-(4-fluorophenyl)sulfonylcyclobutyl]-2-[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 134203552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).