tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole

C102H131Br4F2N23O14 — CID 164972322

About tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole (PubChem CID 164972322) has the molecular formula C102H131Br4F2N23O14 and a molecular weight of 2260.93 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole
• PubChem CID: 164972322
• Molecular Formula: C102H131Br4F2N23O14
• Molecular Weight: 2260.93 g/mol
• Exact Mass: 2255.69
• IUPAC Name: tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole
• SMILES: C#Cc1cc2ncn(C3CC3)c2cc1F.COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2N(C(=O)OC(C)(C)C)C2CC2)CN1C(=O)OC(C)(C)C.COC[C@H]1C[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C#N)c2CC2CC2)CN1C(=O)OC(C)(C)C.NC1CC1.[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c1Br.[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c1NC1CC1
• InChI: InChI=1S/C31H35FN6O3.C23H34BrN5O5.C18H26BrN5O3.C15H20Br2N4O3.C12H9FN2.C3H7N/c1-31(2,3)41-30(39)36-16-22(13-23(36)17-40-4)38-28(11-19-5-6-19)24(15-33)26(35-38)10-7-20-12-27-29(14-25(20)32)37(18-34-27)21-8-9-21;1-22(2,3)33-20(30)27-12-15(10-16(27)13-32-7)29-19(17(11-25)18(24)26-29)28(14-8-9-14)21(31)34-23(4,5)6;1-18(2,3)27-17(25)23-9-12(8-13(23)10-26-5)24-16(21-11-6-7-11)14(20-4)15(19)22-24;1-15(2,3)24-14(22)20-7-9(6-10(20)8-23-5)21-13(17)11(18-4)12(16)19-21;1-2-8-5-11-12(6-10(8)13)15(7-14-11)9-3-4-9;4-3-1-2-3/h12,14,18-19,21-23H,5-6,8-9,11,13,16-17H2,1-4H3;14-16H,8-10,12-13H2,1-7H3;11-13,21H,6-10H2,1-3,5H3;9-10H,6-8H2,1-3,5H3;1,5-7,9H,3-4H2;3H,1-2,4H2/t22-,23+;15-,16+;12-,13+;9-,10+;;/m0000../s1
• InChIKey: DHIPVKJGOQBGSD-GRWGUDANSA-N
• XLogP: 20.47
• TPSA: 385.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.93
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole?

The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole (CID 164972322) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole.

What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole?

The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole is C#Cc1cc2ncn(C3CC3)c2cc1F.COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2N(C(=O)OC(C)(C)C)C2CC2)CN1C(=O)OC(C)(C)C.COC[C@H]1C[C@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C#N)c2CC2CC2)CN1C(=O)OC(C)(C)C.NC1CC1.[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c1Br.[C-]#[N+]c1c(Br)nn([C@H]2C[C@H](COC)N(C(=O)OC(C)(C)C)C2)c1NC1CC1.

What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole?

The InChIKey is DHIPVKJGOQBGSD-GRWGUDANSA-N. The full InChI is InChI=1S/C31H35FN6O3.C23H34BrN5O5.C18H26BrN5O3.C15H20Br2N4O3.C12H9FN2.C3H7N/c1-31(2,3)41-30(39)36-16-22(13-23(36)17-40-4)38-28(11-19-5-6-19)24(15-33)26(35-38)10-7-20-12-27-29(14-25(20)32)37(18-34-27)21-8-9-21;1-22(2,3)33-20(30)27-12-15(10-16(27)13-32-7)29-19(17(11-25)18(24)26-29)28(14-8-9-14)21(31)34-23(4,5)6;1-18(2,3)27-17(25)23-9-12(8-13(23)10-26-5)24-16(21-11-6-7-11)14(20-4)15(19)22-24;1-15(2,3)24-14(22)20-7-9(6-10(20)8-23-5)21-13(17)11(18-4)12(16)19-21;1-2-8-5-11-12(6-10(8)13)15(7-14-11)9-3-4-9;4-3-1-2-3/h12,14,18-19,21-23H,5-6,8-9,11,13,16-17H2,1-4H3;14-16H,8-10,12-13H2,1-7H3;11-13,21H,6-10H2,1-3,5H3;9-10H,6-8H2,1-3,5H3;1,5-7,9H,3-4H2;3H,1-2,4H2/t22-,23+;15-,16+;12-,13+;9-,10+;;/m0000../s1.

What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole?

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole has a molecular weight of 2260.93 g/mol, XLogP of 20.47, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[3-bromo-5-(cyclopropylamino)-4-isocyanopyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-[4-cyano-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]-5-(cyclopropylmethyl)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2R,4S)-4-(3,5-dibromo-4-isocyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate;cyclopropanamine;1-cyclopropyl-5-ethynyl-6-fluorobenzimidazole is sourced from PubChem (CID 164972322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).