tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea

C137H141ClF4N38O11S5 — CID 159539872

About tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea

tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea (PubChem CID 159539872) has the molecular formula C137H141ClF4N38O11S5 and a molecular weight of 2767.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
• PubChem CID: 159539872
• Molecular Formula: C137H141ClF4N38O11S5
• Molecular Weight: 2767.67 g/mol
• Exact Mass: 2764.99
• IUPAC Name: tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4ccccc4)nn2-c2cccc(Cl)c2)CC3)C1.O=C(NC[C@@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.O=C(NC[C@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2
• InChI: InChI=1S/C31H33ClN6O3S.2C29H31FN8O3S.2C24H23FN8OS/c1-31(2,3)41-30(40)37-15-14-19(18-37)17-33-28(39)35-29-34-24-13-12-23-25(20-8-5-4-6-9-20)36-38(26(23)27(24)42-29)22-11-7-10-21(32)16-22;2*1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;2*25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h4-11,16,19H,12-15,17-18H2,1-3H3,(H2,33,34,35,39);2*4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);2*1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t19-;2*18-;2*15-/m11010/s1
• InChIKey: MEBFVZJLOGOMPM-HQMFGUCWSA-N
• XLogP: 24.34
• TPSA: 575.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2767.67
LogP ≤ 5	24.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The IUPAC name of tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea (CID 159539872) is tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea.

What is the SMILES notation for tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The canonical SMILES for tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea is CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)Nc2nc3c(s2)-c2c(c(-c4ccccc4)nn2-c2cccc(Cl)c2)CC3)C1.O=C(NC[C@@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.O=C(NC[C@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1F)CC2.

What is the InChIKey of tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The InChIKey is MEBFVZJLOGOMPM-HQMFGUCWSA-N. The full InChI is InChI=1S/C31H33ClN6O3S.2C29H31FN8O3S.2C24H23FN8OS/c1-31(2,3)41-30(40)37-15-14-19(18-37)17-33-28(39)35-29-34-24-13-12-23-25(20-8-5-4-6-9-20)36-38(26(23)27(24)42-29)22-11-7-10-21(32)16-22;2*1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;2*25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h4-11,16,19H,12-15,17-18H2,1-3H3,(H2,33,34,35,39);2*4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);2*1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t19-;2*18-;2*15-/m11010/s1.

What are the key properties of tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea has a molecular weight of 2767.67 g/mol, XLogP of 24.34, 25 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[[1-(3-chlorophenyl)-3-phenyl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2R)-pyrrolidin-2-yl]methyl]urea;1-[1-(2-fluorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 159539872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).