(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H21F4N5O4S — CID 118008346

About (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008346) has the molecular formula C23H21F4N5O4S and a molecular weight of 539.51 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118008346
• Molecular Formula: C23H21F4N5O4S
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(CO)CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H21F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,14,33H,1,8-9,12-13H2,(H,29,34)/t22-/m1/s1
• InChIKey: CMKRUJONJACVHU-JOCHJYFZSA-N
• XLogP: 2.53
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008346) is (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(CO)CCCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is CMKRUJONJACVHU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21F4N5O4S/c24-16-3-5-18(6-4-16)37(35,36)32-9-1-8-22(32,13-33)21(34)29-12-17-10-19(31-14-30-17)15-2-7-20(28-11-15)23(25,26)27/h2-7,10-11,14,33H,1,8-9,12-13H2,(H,29,34)/t22-/m1/s1.

What are the key properties of (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).