5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

C22H20F4N4O2S — CID 139563785

IUPAC5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCC(Cc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O2S/c1-14-2-5-18(30(14)33(31,32)19-6-3-17(23)4-7-19)10-15-8-9-27-20(11-15)16-12-28-21(29-13-16)22(24,25)26/h3-4,6-9,11-14,18H,2,5,10H2,1H3/t14-,18?/m0/s1
InChIKeyRWEWYKMJIZMLST-PIVQAISJSA-N
MW480.49 g/mol
LogP4.48
Rot. Bonds5

About 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine

5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 139563785) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
PubChem CID139563785
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@H]1CCC(Cc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F4N4O2S/c1-14-2-5-18(30(14)33(31,32)19-6-3-17(23)4-7-19)10-15-8-9-27-20(11-15)16-12-28-21(29-13-16)22(24,25)26/h3-4,6-9,11-14,18H,2,5,10H2,1H3/t14-,18?/m0/s1
InChIKeyRWEWYKMJIZMLST-PIVQAISJSA-N
XLogP4.48
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine (CID 139563785) is 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is C[C@H]1CCC(Cc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is RWEWYKMJIZMLST-PIVQAISJSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c1-14-2-5-18(30(14)33(31,32)19-6-3-17(23)4-7-19)10-15-8-9-27-20(11-15)16-12-28-21(29-13-16)22(24,25)26/h3-4,6-9,11-14,18H,2,5,10H2,1H3/t14-,18?/m0/s1.
What are the key properties of 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine?
5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 480.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 139563785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).