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

C23H19F4N5O4S — CID 118008347

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

(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008347) has the molecular formula C23H19F4N5O4S and a molecular weight of 537.50 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118008347
• Molecular Formula: C23H19F4N5O4S
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.11
• IUPAC Name: (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C[C@@]1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H19F4N5O4S/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/h2-7,10-11,13-14H,1,8-9,12H2,(H,29,34)/t22-/m1/s1
• InChIKey: IUEJYFAIYTUGNG-JOCHJYFZSA-N
• XLogP: 2.74
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008347) is (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-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-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C[C@@]1(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCCN1S(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is IUEJYFAIYTUGNG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F4N5O4S/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/h2-7,10-11,13-14H,1,8-9,12H2,(H,29,34)/t22-/m1/s1.

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

(2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-fluorophenyl)sulfonyl-2-formyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).