(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide

C21H17ClF4N4O3S — CID 118020107

IUPAC(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF4N4O3S/c22-19-13(12-29(28-19)16-5-1-14(2-6-16)21(24,25)26)11-27-20(31)18-9-10-30(18)34(32,33)17-7-3-15(23)4-8-17/h1-8,12,18H,9-11H2,(H,27,31)/t18-/m0/s1
InChIKeyGKKQZEPQVLEGEB-SFHVURJKSA-N
MW516.90 g/mol
LogP3.76
Rot. Bonds6

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

(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 118020107) has the molecular formula C21H17ClF4N4O3S and a molecular weight of 516.90 g/mol. Its IUPAC name is (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID118020107
Molecular FormulaC21H17ClF4N4O3S
Molecular Weight516.90 g/mol
Exact Mass516.06
IUPAC Name(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF4N4O3S/c22-19-13(12-29(28-19)16-5-1-14(2-6-16)21(24,25)26)11-27-20(31)18-9-10-30(18)34(32,33)17-7-3-15(23)4-8-17/h1-8,12,18H,9-11H2,(H,27,31)/t18-/m0/s1
InChIKeyGKKQZEPQVLEGEB-SFHVURJKSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11236046, Example 137
CID 118008656
US11236046, Example 146
CID 118019530
US11236046, Example 50
CID 118019654
US11236046, Example 87
CID 118019679
US11236046, Example 18
CID 118019731
(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 199
CID 118019944
US10766878, Example 29
CID 134203395
US10766878, Example 5
CID 134203424
US10766878, Example 42
CID 134203429
US10766878, Example 43
CID 134203433
US10766878, Example 28
CID 134203536

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide (CID 118020107) is (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)cc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is GKKQZEPQVLEGEB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17ClF4N4O3S/c22-19-13(12-29(28-19)16-5-1-14(2-6-16)21(24,25)26)11-27-20(31)18-9-10-30(18)34(32,33)17-7-3-15(23)4-8-17/h1-8,12,18H,9-11H2,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
(2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 118020107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).