(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H20F7N5O3S — CID 139563998

About (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 139563998) has the molecular formula C24H20F7N5O3S and a molecular weight of 591.51 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 139563998
• Molecular Formula: C24H20F7N5O3S
• Molecular Weight: 591.51 g/mol
• Exact Mass: 591.12
• IUPAC Name: (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H20F7N5O3S/c1-13-6-20(36(12-13)40(38,39)17-4-2-16(25)3-5-17)21(37)33-8-14-7-19(32-11-18(14)23(26,27)28)15-9-34-22(35-10-15)24(29,30)31/h2-5,7,9-11,13,20H,6,8,12H2,1H3,(H,33,37)/t13?,20-/m0/s1
• InChIKey: PNUVIYPGDTUMCU-JDOQCHFPSA-N
• XLogP: 4.43
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.51
LogP ≤ 5	4.43
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-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 139563998) is (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC1C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is PNUVIYPGDTUMCU-JDOQCHFPSA-N. The full InChI is InChI=1S/C24H20F7N5O3S/c1-13-6-20(36(12-13)40(38,39)17-4-2-16(25)3-5-17)21(37)33-8-14-7-19(32-11-18(14)23(26,27)28)15-9-34-22(35-10-15)24(29,30)31/h2-5,7,9-11,13,20H,6,8,12H2,1H3,(H,33,37)/t13?,20-/m0/s1.

What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 591.51 g/mol, XLogP of 4.43, 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-methyl-N-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).