tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C30H35F2N7O4 — CID 164780218

About tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 164780218) has the molecular formula C30H35F2N7O4 and a molecular weight of 595.65 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164780218
• Molecular Formula: C30H35F2N7O4
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.27
• IUPAC Name: tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#Cc2cc3ncn(C)c3cc2F)nn([C@H]2C[C@H](CF)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35F2N7O4/c1-29(2,3)42-27(40)37(9)26-25(33-7)22(11-10-18-12-23-24(14-21(18)32)36(8)17-34-23)35-39(26)20-13-19(15-31)38(16-20)28(41)43-30(4,5)6/h12,14,17,19-20H,13,15-16H2,1-6,8-9H3/t19-,20+/m1/s1
• InChIKey: WGCMKGKIXWKGQD-UXHICEINSA-N
• XLogP: 5.75
• TPSA: 99.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 164780218) is tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#Cc2cc3ncn(C)c3cc2F)nn([C@H]2C[C@H](CF)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is WGCMKGKIXWKGQD-UXHICEINSA-N. The full InChI is InChI=1S/C30H35F2N7O4/c1-29(2,3)42-27(40)37(9)26-25(33-7)22(11-10-18-12-23-24(14-21(18)32)36(8)17-34-23)35-39(26)20-13-19(15-31)38(16-20)28(41)43-30(4,5)6/h12,14,17,19-20H,13,15-16H2,1-6,8-9H3/t19-,20+/m1/s1.

What are the key properties of tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-(fluoromethyl)-4-[3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).