cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide

C22H17F7N4O3S — CID 134203531

IUPACcis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17F7N4O3S/c23-13-1-4-15(5-2-13)37(35,36)17-7-6-16(17)20(34)31-9-12-11-33(32-19(12)22(27,28)29)14-3-8-18(30-10-14)21(24,25)26/h1-5,8,10-11,16-17H,6-7,9H2,(H,31,34)/t16-,17+/m1/s1
InChIKeyCERUYKDYVULSDG-SJORKVTESA-N
MW550.46 g/mol
LogP4.31
Rot. Bonds6

About cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide

cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide (PubChem CID 134203531) has the molecular formula C22H17F7N4O3S and a molecular weight of 550.46 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide
PubChem CID134203531
Molecular FormulaC22H17F7N4O3S
Molecular Weight550.46 g/mol
Exact Mass550.09
IUPAC Namecis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17F7N4O3S/c23-13-1-4-15(5-2-13)37(35,36)17-7-6-16(17)20(34)31-9-12-11-33(32-19(12)22(27,28)29)14-3-8-18(30-10-14)21(24,25)26/h1-5,8,10-11,16-17H,6-7,9H2,(H,31,34)/t16-,17+/m1/s1
InChIKeyCERUYKDYVULSDG-SJORKVTESA-N
XLogP4.31
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide (CID 134203531) is cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1C(F)(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide?
The InChIKey is CERUYKDYVULSDG-SJORKVTESA-N. The full InChI is InChI=1S/C22H17F7N4O3S/c23-13-1-4-15(5-2-13)37(35,36)17-7-6-16(17)20(34)31-9-12-11-33(32-19(12)22(27,28)29)14-3-8-18(30-10-14)21(24,25)26/h1-5,8,10-11,16-17H,6-7,9H2,(H,31,34)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide?
cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide has a molecular weight of 550.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134203531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).