1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C28H30FN7O4S2 — CID 169049120

About 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 169049120) has the molecular formula C28H30FN7O4S2 and a molecular weight of 611.73 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• PubChem CID: 169049120
• Molecular Formula: C28H30FN7O4S2
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.18
• IUPAC Name: 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
• SMILES: CNS(=O)(=O)N1CC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)C1
• InChI: InChI=1S/C28H30FN7O4S2/c1-30-42(38,39)35-16-22(17-35)40-21-8-6-20(7-9-21)36-13-3-4-24(36)23-18-41-28(32-23)33-27(37)25-5-2-12-34(25)15-19-10-11-31-26(29)14-19/h2,5-12,14,18,22,24,30H,3-4,13,15-17H2,1H3,(H,32,33,37)/t24-/m1/s1
• InChIKey: GNQSZNKBVPRLQM-XMMPIXPASA-N
• XLogP: 3.65
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 169049120) is 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is CNS(=O)(=O)N1CC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)C1.

What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

The InChIKey is GNQSZNKBVPRLQM-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30FN7O4S2/c1-30-42(38,39)35-16-22(17-35)40-21-8-6-20(7-9-21)36-13-3-4-24(36)23-18-41-28(32-23)33-27(37)25-5-2-12-34(25)15-19-10-11-31-26(29)14-19/h2,5-12,14,18,22,24,30H,3-4,13,15-17H2,1H3,(H,32,33,37)/t24-/m1/s1.

What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide?

1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 611.73 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-fluoro-4-pyridinyl)methyl]-N-[4-[(2R)-1-[4-[1-(methylsulfamoyl)azetidin-3-yl]oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 169049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).