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

C25H24F4N4O5S — CID 144826156

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O5S/c26-18-4-6-20(7-5-18)39(36,37)33-9-1-2-21(33)24(35)31-15-19-12-17(13-23(32-19)38-11-10-34)16-3-8-22(30-14-16)25(27,28)29/h3-8,12-14,21,34H,1-2,9-11,15H2,(H,31,35)/t21-/m0/s1
InChIKeyZYHBFOPPEPKHRY-NRFANRHFSA-N
MW568.55 g/mol
LogP3.14
Rot. Bonds9

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

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826156) has the molecular formula C25H24F4N4O5S and a molecular weight of 568.55 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID144826156
Molecular FormulaC25H24F4N4O5S
Molecular Weight568.55 g/mol
Exact Mass568.14
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24F4N4O5S/c26-18-4-6-20(7-5-18)39(36,37)33-9-1-2-21(33)24(35)31-15-19-12-17(13-23(32-19)38-11-10-34)16-3-8-22(30-14-16)25(27,28)29/h3-8,12-14,21,34H,1-2,9-11,15H2,(H,31,35)/t21-/m0/s1
InChIKeyZYHBFOPPEPKHRY-NRFANRHFSA-N
XLogP3.14
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 144826156) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)cc(OCCO)n1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZYHBFOPPEPKHRY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24F4N4O5S/c26-18-4-6-20(7-5-18)39(36,37)33-9-1-2-21(33)24(35)31-15-19-12-17(13-23(32-19)38-11-10-34)16-3-8-22(30-14-16)25(27,28)29/h3-8,12-14,21,34H,1-2,9-11,15H2,(H,31,35)/t21-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-(2-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 568.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 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-hydroxyethoxy)-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).