(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H26F4N4O5S — CID 134474558

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H26F4N4O5S/c1-38-11-12-39-24-14-18(17-4-9-23(31-15-17)26(28,29)30)13-20(33-24)16-32-25(35)22-3-2-10-34(22)40(36,37)21-7-5-19(27)6-8-21/h4-9,13-15,22H,2-3,10-12,16H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyLDWVNKCKGLIDCP-QFIPXVFZSA-N
MW582.58 g/mol
LogP3.80
Rot. Bonds10

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134474558) has the molecular formula C26H26F4N4O5S and a molecular weight of 582.58 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134474558
Molecular FormulaC26H26F4N4O5S
Molecular Weight582.58 g/mol
Exact Mass582.16
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C26H26F4N4O5S/c1-38-11-12-39-24-14-18(17-4-9-23(31-15-17)26(28,29)30)13-20(33-24)16-32-25(35)22-3-2-10-34(22)40(36,37)21-7-5-19(27)6-8-21/h4-9,13-15,22H,2-3,10-12,16H2,1H3,(H,32,35)/t22-/m0/s1
InChIKeyLDWVNKCKGLIDCP-QFIPXVFZSA-N
XLogP3.80
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 134474558) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COCCOc1cc(-c2ccc(C(F)(F)F)nc2)cc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LDWVNKCKGLIDCP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F4N4O5S/c1-38-11-12-39-24-14-18(17-4-9-23(31-15-17)26(28,29)30)13-20(33-24)16-32-25(35)22-3-2-10-34(22)40(36,37)21-7-5-19(27)6-8-21/h4-9,13-15,22H,2-3,10-12,16H2,1H3,(H,32,35)/t22-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 582.58 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-methoxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134474558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).