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

C34H42FN7O5 — CID 164780214

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

tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164780214) has the molecular formula C34H42FN7O5 and a molecular weight of 647.75 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 164780214
• Molecular Formula: C34H42FN7O5
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.32
• IUPAC Name: tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
• SMILES: [C-]#[N+]c1c(C#Cc2cc3ncn(C4CC4)c3cc2F)nn([C@H]2C[C@H](C(C)(C)O)N(C(=O)OC(C)(C)C)C2)c1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H42FN7O5/c1-32(2,3)46-30(43)39(10)29-28(36-9)24(14-11-20-15-25-26(17-23(20)35)41(19-37-25)21-12-13-21)38-42(29)22-16-27(34(7,8)45)40(18-22)31(44)47-33(4,5)6/h15,17,19,21-22,27,45H,12-13,16,18H2,1-8,10H3/t22-,27+/m0/s1
• InChIKey: PWBDBKKCEIHGQG-WXVAWEFUSA-N
• XLogP: 6.35
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 164780214) is tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is [C-]#[N+]c1c(C#Cc2cc3ncn(C4CC4)c3cc2F)nn([C@H]2C[C@H](C(C)(C)O)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)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is PWBDBKKCEIHGQG-WXVAWEFUSA-N. The full InChI is InChI=1S/C34H42FN7O5/c1-32(2,3)46-30(43)39(10)29-28(36-9)24(14-11-20-15-25-26(17-23(20)35)41(19-37-25)21-12-13-21)38-42(29)22-16-27(34(7,8)45)40(18-22)31(44)47-33(4,5)6/h15,17,19,21-22,27,45H,12-13,16,18H2,1-8,10H3/t22-,27+/m0/s1.

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

tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 647.75 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-4-isocyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164780214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).