tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C30H37FN6O4 — CID 165093445

About tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 165093445) has the molecular formula C30H37FN6O4 and a molecular weight of 564.66 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 165093445
• Molecular Formula: C30H37FN6O4
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.29
• IUPAC Name: tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: CCCc1c(C(N)=O)c(C#Cc2cc3ncn(C4CC4)c3cc2F)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H37FN6O4/c1-6-7-25-27(28(32)38)23(11-8-18-12-24-26(14-22(18)31)36(17-33-24)19-9-10-19)34-37(25)20-13-21(16-40-5)35(15-20)29(39)41-30(2,3)4/h12,14,17,19-21H,6-7,9-10,13,15-16H2,1-5H3,(H2,32,38)/t20-,21+/m0/s1
• InChIKey: ZVAYRQGRMFEROB-LEWJYISDSA-N
• XLogP: 4.35
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 165093445) is tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is CCCc1c(C(N)=O)c(C#Cc2cc3ncn(C4CC4)c3cc2F)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is ZVAYRQGRMFEROB-LEWJYISDSA-N. The full InChI is InChI=1S/C30H37FN6O4/c1-6-7-25-27(28(32)38)23(11-8-18-12-24-26(14-22(18)31)36(17-33-24)19-9-10-19)34-37(25)20-13-21(16-40-5)35(15-20)29(39)41-30(2,3)4/h12,14,17,19-21H,6-7,9-10,13,15-16H2,1-5H3,(H2,32,38)/t20-,21+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[4-carbamoyl-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-propylpyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165093445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).