(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide

C20H16ClF4N5O3S — CID 118019944

IUPAC(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16ClF4N5O3S/c21-18-12(11-29(28-18)14-3-6-17(26-10-14)20(23,24)25)9-27-19(31)16-7-8-30(16)34(32,33)15-4-1-13(22)2-5-15/h1-6,10-11,16H,7-9H2,(H,27,31)/t16-/m0/s1
InChIKeyMQWVXCFLFCEROX-INIZCTEOSA-N
MW517.89 g/mol
LogP3.16
Rot. Bonds6

About (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide

(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 118019944) has the molecular formula C20H16ClF4N5O3S and a molecular weight of 517.89 g/mol. Its IUPAC name is (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
PubChem CID118019944
Molecular FormulaC20H16ClF4N5O3S
Molecular Weight517.89 g/mol
Exact Mass517.06
IUPAC Name(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H16ClF4N5O3S/c21-18-12(11-29(28-18)14-3-6-17(26-10-14)20(23,24)25)9-27-19(31)16-7-8-30(16)34(32,33)15-4-1-13(22)2-5-15/h1-6,10-11,16H,7-9H2,(H,27,31)/t16-/m0/s1
InChIKeyMQWVXCFLFCEROX-INIZCTEOSA-N
XLogP3.16
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-chloro-4-fluorophenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52935410
N-[1-(4-chloro-2-fluorophenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52935414
US11236046, Example 137
CID 118008656
US11236046, Example 146
CID 118019530
US11236046, Example 151
CID 118019587
US11236046, Example 197
CID 118020107
US10766878, Example 31
CID 134203423
US10766878, Example 24
CID 134203531
US10766878, Example 25
CID 134203549
US10766878, Example 20
CID 134203651
N-[1-(4-chloro-3-fluorophenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52934969
N-[1-(5-chloro-2-fluorophenyl)sulfonylpyrazol-4-yl]pyridine-2-carboxamide
CID 52934970

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The IUPAC name of (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide (CID 118019944) is (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
The InChIKey is MQWVXCFLFCEROX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16ClF4N5O3S/c21-18-12(11-29(28-18)14-3-6-17(26-10-14)20(23,24)25)9-27-19(31)16-7-8-30(16)34(32,33)15-4-1-13(22)2-5-15/h1-6,10-11,16H,7-9H2,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide?
(2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 517.89 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-1-(4-fluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 118019944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).