1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride

C54H71Cl3F2N8O11 — CID 157153002

About 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride

1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride (PubChem CID 157153002) has the molecular formula C54H71Cl3F2N8O11 and a molecular weight of 1152.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride
• PubChem CID: 157153002
• Molecular Formula: C54H71Cl3F2N8O11
• Molecular Weight: 1152.56 g/mol
• Exact Mass: 1150.43
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride
• SMILES: COC(=O)[C@@H]1CC(CC(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC(CC(=O)O)CN1C(=O)OC(C)(C)C.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl
• InChI: InChI=1S/C27H34ClFN4O5.C14H15ClFN3.C13H21NO6.ClH/c1-16-20-8-9-31(15-23(20)33(30-16)14-18-6-7-19(28)12-21(18)29)24(34)11-17-10-22(25(35)37-5)32(13-17)26(36)38-27(2,3)4;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;1-13(2,3)20-12(18)14-7-8(6-10(15)16)5-9(14)11(17)19-4;/h6-7,12,17,22H,8-11,13-15H2,1-5H3;2-3,6,17H,4-5,7-8H2,1H3;8-9H,5-7H2,1-4H3,(H,15,16);1H/t17?,22-;;8?,9-;/m0.0./s1
• InChIKey: ZWPNACIEKODJRP-WRWXBACTSA-N
• XLogP: 8.47
• TPSA: 216.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.56
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride (CID 157153002) is 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride is COC(=O)[C@@H]1CC(CC(=O)N2CCc3c(C)nn(Cc4ccc(Cl)cc4F)c3C2)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC(CC(=O)O)CN1C(=O)OC(C)(C)C.Cc1nn(Cc2ccc(Cl)cc2F)c2c1CCNC2.Cl.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?

The InChIKey is ZWPNACIEKODJRP-WRWXBACTSA-N. The full InChI is InChI=1S/C27H34ClFN4O5.C14H15ClFN3.C13H21NO6.ClH/c1-16-20-8-9-31(15-23(20)33(30-16)14-18-6-7-19(28)12-21(18)29)24(34)11-17-10-22(25(35)37-5)32(13-17)26(36)38-27(2,3)4;1-9-12-4-5-17-7-14(12)19(18-9)8-10-2-3-11(15)6-13(10)16;1-13(2,3)20-12(18)14-7-8(6-10(15)16)5-9(14)11(17)19-4;/h6-7,12,17,22H,8-11,13-15H2,1-5H3;2-3,6,17H,4-5,7-8H2,1H3;8-9H,5-7H2,1-4H3,(H,15,16);1H/t17?,22-;;8?,9-;/m0.0./s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride?

1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride has a molecular weight of 1152.56 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S)-4-[2-[1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]pyrrolidine-1,2-dicarboxylate;1-[(4-chloro-2-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-[(5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 157153002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).