acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C25H22F4N4O3S — CID 144826653

About acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 144826653) has the molecular formula C25H22F4N4O3S and a molecular weight of 534.54 g/mol. Its IUPAC name is acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 144826653
• Molecular Formula: C25H22F4N4O3S
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.13
• IUPAC Name: acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: C#C.O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H20F4N4O3S.C2H2/c24-16-5-9-19(10-6-16)35(33)31-11-1-2-21(31)22(32)28-13-17-12-20(30-14-29-17)15-3-7-18(8-4-15)34-23(25,26)27;1-2/h3-10,12,14,21H,1-2,11,13H2,(H,28,32);1-2H/t21-,35?;/m0./s1
• InChIKey: HMMJGYUFDFJZFW-XAMMODBDSA-N
• XLogP: 4.23
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 144826653) is acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is C#C.O=C(NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)c1ccc(F)cc1.

What is the InChIKey of acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is HMMJGYUFDFJZFW-XAMMODBDSA-N. The full InChI is InChI=1S/C23H20F4N4O3S.C2H2/c24-16-5-9-19(10-6-16)35(33)31-11-1-2-21(31)22(32)28-13-17-12-20(30-14-29-17)15-3-7-18(8-4-15)34-23(25,26)27;1-2/h3-10,12,14,21H,1-2,11,13H2,(H,28,32);1-2H/t21-,35?;/m0./s1.

What are the key properties of acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 144826653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).