tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride

C41H41ClF8N8O4 — CID 162247765

About tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride

tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 162247765) has the molecular formula C41H41ClF8N8O4 and a molecular weight of 897.27 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride
• PubChem CID: 162247765
• Molecular Formula: C41H41ClF8N8O4
• Molecular Weight: 897.27 g/mol
• Exact Mass: 896.28
• IUPAC Name: tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride
• SMILES: Cl.[C-]#[N+]c1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.[C-]#[N+]c1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H24F4N4O3.C18H16F4N4O.ClH/c1-22(2,3)34-21(33)30-13-16(24)11-18(30)19(32)10-5-14-12-31(29-20(14)28-4)17-8-6-15(7-9-17)23(25,26)27;1-23-17-11(2-7-16(27)15-8-13(19)9-24-15)10-26(25-17)14-5-3-12(4-6-14)18(20,21)22;/h6-9,12,16,18H,5,10-11,13H2,1-3H3;3-6,10,13,15,24H,2,7-9H2;1H/t16-,18+;13-,15+;/m11./s1
• InChIKey: HVZPKHWTBWFHMF-XVYDMHHKSA-N
• XLogP: 9.36
• TPSA: 120.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.27
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride (CID 162247765) is tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride is Cl.[C-]#[N+]c1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1.[C-]#[N+]c1nn(-c2ccc(C(F)(F)F)cc2)cc1CCC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride?

The InChIKey is HVZPKHWTBWFHMF-XVYDMHHKSA-N. The full InChI is InChI=1S/C23H24F4N4O3.C18H16F4N4O.ClH/c1-22(2,3)34-21(33)30-13-16(24)11-18(30)19(32)10-5-14-12-31(29-20(14)28-4)17-8-6-15(7-9-17)23(25,26)27;1-23-17-11(2-7-16(27)15-8-13(19)9-24-15)10-26(25-17)14-5-3-12(4-6-14)18(20,21)22;/h6-9,12,16,18H,5,10-11,13H2,1-3H3;3-6,10,13,15,24H,2,7-9H2;1H/t16-,18+;13-,15+;/m11./s1.

What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride?

tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 897.27 g/mol, XLogP of 9.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-fluoro-2-[3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoyl]pyrrolidine-1-carboxylate;1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3-[3-isocyano-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 162247765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).