tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride

C106H137ClF6N18O15 — CID 159050939

About tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride

tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride (PubChem CID 159050939) has the molecular formula C106H137ClF6N18O15 and a molecular weight of 2054.83 g/mol. Its IUPAC name is tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride
• PubChem CID: 159050939
• Molecular Formula: C106H137ClF6N18O15
• Molecular Weight: 2054.83 g/mol
• Exact Mass: 2053.02
• IUPAC Name: tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride
• SMILES: C.C.CC(C)(C)OC(=O)N1CCCC(N)C1.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)NC3CCCCC3)nn(Cc3ccc(F)cc3)c21.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.CO.Cl.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF
• InChI: InChI=1S/C26H30FN5O2.C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C10H20N2O2.C6H6O2.2CH3F.CH4O.2CH4.ClH/c1-17-14-31(26(34)22-8-5-13-28-22)16-21-23(25(33)29-20-6-3-2-4-7-20)30-32(24(17)21)15-18-9-11-19(27)12-10-18;1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-6(8)5-3-1-2-4-5;3*1-2;;;/h5,8-13,17,20,28H,2-4,6-7,14-16H2,1H3,(H,29,33);4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;8H,4-7,11H2,1-3H3;1-3H,4H2,(H,7,8);2*1H3;2H,1H3;2*1H4;1H/i;;;;;;2*1D
• InChIKey: KTAAUTMGHPMMEF-NHZPPYQGSA-N
• XLogP: 17.64
• TPSA: 423.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2054.83
LogP ≤ 5	17.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride?

The IUPAC name of tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride (CID 159050939) is tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride.

What is the SMILES notation for tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride?

The canonical SMILES for tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCCC(N)C1.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)NC3CCCCC3)nn(Cc3ccc(F)cc3)c21.CC1CN(C(=O)c2ccc[nH]2)Cc2c(C(=O)O)nn(Cc3ccc(F)cc3)c21.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)c1ccc[nH]1)CC2C.CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CNCC2C.CO.Cl.O=C(O)C1=CC=CC1.[2H]CF.[2H]CF.

What is the InChIKey of tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride?

The InChIKey is KTAAUTMGHPMMEF-NHZPPYQGSA-N. The full InChI is InChI=1S/C26H30FN5O2.C22H23FN4O3.C20H19FN4O3.C17H20FN3O2.C10H20N2O2.C6H6O2.2CH3F.CH4O.2CH4.ClH/c1-17-14-31(26(34)22-8-5-13-28-22)16-21-23(25(33)29-20-6-3-2-4-7-20)30-32(24(17)21)15-18-9-11-19(27)12-10-18;1-3-30-22(29)19-17-13-26(21(28)18-5-4-10-24-18)11-14(2)20(17)27(25-19)12-15-6-8-16(23)9-7-15;1-12-9-24(19(26)16-3-2-8-22-16)11-15-17(20(27)28)23-25(18(12)15)10-13-4-6-14(21)7-5-13;1-3-23-17(22)15-14-9-19-8-11(2)16(14)21(20-15)10-12-4-6-13(18)7-5-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;7-6(8)5-3-1-2-4-5;3*1-2;;;/h5,8-13,17,20,28H,2-4,6-7,14-16H2,1H3,(H,29,33);4-10,14,24H,3,11-13H2,1-2H3;2-8,12,22H,9-11H2,1H3,(H,27,28);4-7,11,19H,3,8-10H2,1-2H3;8H,4-7,11H2,1-3H3;1-3H,4H2,(H,7,8);2*1H3;2H,1H3;2*1H4;1H/i;;;;;;2*1D;;;;.

What are the key properties of tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride?

tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride has a molecular weight of 2054.83 g/mol, XLogP of 17.64, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminopiperidine-1-carboxylate;N-cyclohexyl-1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide;cyclopenta-1,3-diene-1-carboxylic acid;deuterio(fluoro)methane;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylate;ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine-3-carboxylate;1-[(4-fluorophenyl)methyl]-7-methyl-5-(1H-pyrrole-2-carbonyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxylic acid;methane;methanol;hydrochloride is sourced from PubChem (CID 159050939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).