(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C23H21F3N4O4S — CID 134306553

IUPAC(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4S/c1-14-5-2-3-6-16(14)21-17(23(24,25)26)9-10-18(27-21)29-35(33,34)20-8-4-7-19(28-20)30-12-11-15(13-30)22(31)32/h2-10,15H,11-13H2,1H3,(H,27,29)(H,31,32)/t15-/m0/s1
InChIKeyDLNYPELNZAXOJM-HNNXBMFYSA-N
MW506.51 g/mol
LogP4.18
Rot. Bonds6

About (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 134306553) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID134306553
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC Name(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4S/c1-14-5-2-3-6-16(14)21-17(23(24,25)26)9-10-18(27-21)29-35(33,34)20-8-4-7-19(28-20)30-12-11-15(13-30)22(31)32/h2-10,15H,11-13H2,1H3,(H,27,29)(H,31,32)/t15-/m0/s1
InChIKeyDLNYPELNZAXOJM-HNNXBMFYSA-N
XLogP4.18
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 134306553) is (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1-c1nc(NS(=O)(=O)c2cccc(N3CC[C@H](C(=O)O)C3)n2)ccc1C(F)(F)F.
What is the InChIKey of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DLNYPELNZAXOJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-14-5-2-3-6-16(14)21-17(23(24,25)26)9-10-18(27-21)29-35(33,34)20-8-4-7-19(28-20)30-12-11-15(13-30)22(31)32/h2-10,15H,11-13H2,1H3,(H,27,29)(H,31,32)/t15-/m0/s1.
What are the key properties of (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 506.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134306553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).