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

C24H23F4N5O3S — CID 118019992

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

(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019992) has the molecular formula C24H23F4N5O3S and a molecular weight of 537.54 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019992
• Molecular Formula: C24H23F4N5O3S
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.15
• IUPAC Name: (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H23F4N5O3S/c1-23(2)10-20(33(13-23)37(35,36)18-6-4-16(25)5-7-18)22(34)30-12-17-9-19(32-14-31-17)15-3-8-21(29-11-15)24(26,27)28/h3-9,11,14,20H,10,12-13H2,1-2H3,(H,30,34)/t20-/m0/s1
• InChIKey: QAIYJDVGKKZMBU-FQEVSTJZSA-N
• XLogP: 3.80
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019992) is (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC1(C)C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N(S(=O)(=O)c2ccc(F)cc2)C1.

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

The InChIKey is QAIYJDVGKKZMBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F4N5O3S/c1-23(2)10-20(33(13-23)37(35,36)18-6-4-16(25)5-7-18)22(34)30-12-17-9-19(32-14-31-17)15-3-8-21(29-11-15)24(26,27)28/h3-9,11,14,20H,10,12-13H2,1-2H3,(H,30,34)/t20-/m0/s1.

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

(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).