(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C22H18ClF5N4O3S — CID 118008656

IUPAC(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF5N4O3S/c23-20-13(11-31(30-20)17-5-1-14(2-6-17)22(26,27)28)10-29-21(33)19-9-16(25)12-32(19)36(34,35)18-7-3-15(24)4-8-18/h1-8,11,16,19H,9-10,12H2,(H,29,33)/t16-,19+/m1/s1
InChIKeyAFCFNPKLZQLKPK-APWZRJJASA-N
MW548.92 g/mol
LogP4.10
Rot. Bonds6

About (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008656) has the molecular formula C22H18ClF5N4O3S and a molecular weight of 548.92 g/mol. Its IUPAC name is (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008656
Molecular FormulaC22H18ClF5N4O3S
Molecular Weight548.92 g/mol
Exact Mass548.07
IUPAC Name(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18ClF5N4O3S/c23-20-13(11-31(30-20)17-5-1-14(2-6-17)22(26,27)28)10-29-21(33)19-9-16(25)12-32(19)36(34,35)18-7-3-15(24)4-8-18/h1-8,11,16,19H,9-10,12H2,(H,29,33)/t16-,19+/m1/s1
InChIKeyAFCFNPKLZQLKPK-APWZRJJASA-N
XLogP4.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11236046, Example 146
CID 118019530
US11236046, Example 151
CID 118019587
US11236046, Example 50
CID 118019654
US11236046, Example 110
CID 118019666
US11236046, Example 87
CID 118019679
US11236046, Example 18
CID 118019731
US11236046, Example 134
CID 118019748
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118019755
US11236046, Example 135
CID 118019763
US11236046, Example 199
CID 118019944
US11236046, Example 197
CID 118020107
US10766878, Example 29
CID 134203395

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008656) is (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AFCFNPKLZQLKPK-APWZRJJASA-N. The full InChI is InChI=1S/C22H18ClF5N4O3S/c23-20-13(11-31(30-20)17-5-1-14(2-6-17)22(26,27)28)10-29-21(33)19-9-16(25)12-32(19)36(34,35)18-7-3-15(24)4-8-18/h1-8,11,16,19H,9-10,12H2,(H,29,33)/t16-,19+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 548.92 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).