tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate

C108H143F12N19O23 — CID 159193034

About tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate

tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate (PubChem CID 159193034) has the molecular formula C108H143F12N19O23 and a molecular weight of 2303.42 g/mol. Its IUPAC name is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate.

Molecular Properties

• Compound Name: tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate
• PubChem CID: 159193034
• Molecular Formula: C108H143F12N19O23
• Molecular Weight: 2303.42 g/mol
• Exact Mass: 2302.04
• IUPAC Name: tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate
• SMILES: CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.CC(=O)Cn1nc(C)c2c1CCN2C(=O)OC(C)(C)C.CC(=O)Cn1nc(C)c2c1CCN2C(=O)OC(C)(C)C.CC(=O)Cn1nc2c(c1C(F)(F)F)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c1c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CCOC(=O)CCN.CCOC(C)=O
• InChI: InChI=1S/C34H31F6N5O4.2C14H18F3N3O3.2C14H21N3O3.C9H15NO3.C5H11NO2.C4H8O2/c1-33(2,3)49-32(48)44-10-8-27-29(44)30(34(38,39)40)43-45(27)17-23(46)14-20(11-18-12-21(35)16-22(36)13-18)28-24(5-4-9-42-28)19-6-7-26(37)25(15-19)31(41)47;1-8(21)5-20-10-7-19(12(22)23-13(2,3)4)6-9(10)11(18-20)14(15,16)17;1-8(21)5-20-11(14(15,16)17)9-6-19(7-10(9)18-20)12(22)23-13(2,3)4;2*1-9(18)8-17-11-6-7-16(12(11)10(2)15-17)13(19)20-14(3,4)5;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-8-5(7)3-4-6;1-3-6-4(2)5/h4-7,9,12-13,15-16,20H,8,10-11,14,17H2,1-3H3,(H2,41,47);2*5-7H2,1-4H3;2*6-8H2,1-5H3;4-6H2,1-3H3;2-4,6H2,1H3;3H2,1-2H3/t20-;;;;;;;/m1......./s1
• InChIKey: KOIDWMGDCDBXOS-ZFCGLQJPSA-N
• XLogP: 18.07
• TPSA: 503.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 21
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2303.42
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate?

The IUPAC name of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate (CID 159193034) is tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate.

What is the SMILES notation for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate?

The canonical SMILES for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate is CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)C2.CC(=O)Cn1nc(C)c2c1CCN2C(=O)OC(C)(C)C.CC(=O)Cn1nc(C)c2c1CCN2C(=O)OC(C)(C)C.CC(=O)Cn1nc2c(c1C(F)(F)F)CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCc2c1c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CCOC(=O)CCN.CCOC(C)=O.

What is the InChIKey of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate?

The InChIKey is KOIDWMGDCDBXOS-ZFCGLQJPSA-N. The full InChI is InChI=1S/C34H31F6N5O4.2C14H18F3N3O3.2C14H21N3O3.C9H15NO3.C5H11NO2.C4H8O2/c1-33(2,3)49-32(48)44-10-8-27-29(44)30(34(38,39)40)43-45(27)17-23(46)14-20(11-18-12-21(35)16-22(36)13-18)28-24(5-4-9-42-28)19-6-7-26(37)25(15-19)31(41)47;1-8(21)5-20-10-7-19(12(22)23-13(2,3)4)6-9(10)11(18-20)14(15,16)17;1-8(21)5-20-11(14(15,16)17)9-6-19(7-10(9)18-20)12(22)23-13(2,3)4;2*1-9(18)8-17-11-6-7-16(12(11)10(2)15-17)13(19)20-14(3,4)5;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-8-5(7)3-4-6;1-3-6-4(2)5/h4-7,9,12-13,15-16,20H,8,10-11,14,17H2,1-3H3,(H2,41,47);2*5-7H2,1-4H3;2*6-8H2,1-5H3;4-6H2,1-3H3;2-4,6H2,1H3;3H2,1-2H3/t20-;;;;;;;/m1......./s1.

What are the key properties of tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate?

tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate has a molecular weight of 2303.42 g/mol, XLogP of 18.07, 21 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydropyrrolo[3,2-c]pyrazole-4-carboxylate;bis(tert-butyl 3-methyl-1-(2-oxopropyl)-5,6-dihydropyrrolo[2,3-d]pyrazole-4-carboxylate);tert-butyl 2-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate;tert-butyl 1-(2-oxopropyl)-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;ethyl acetate;ethyl 3-aminopropanoate is sourced from PubChem (CID 159193034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).