tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride

C71H89Cl6F4N13O13S2 — CID 157476945

About tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride

tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride (PubChem CID 157476945) has the molecular formula C71H89Cl6F4N13O13S2 and a molecular weight of 1688.43 g/mol. Its IUPAC name is tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride.

Molecular Properties

• Compound Name: tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride
• PubChem CID: 157476945
• Molecular Formula: C71H89Cl6F4N13O13S2
• Molecular Weight: 1688.43 g/mol
• Exact Mass: 1684.44
• IUPAC Name: tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride
• SMILES: C.CCC1CNc2cnn(-c3ccc(F)cc3)c2C1.CCC1Cc2c(cnn2-c2ccc(F)cc2)N(C(=O)Cl)C1.CCC[C@H](NC(=O)N1CC(CC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H]([NH3+])c1ccnc(S(C)(=O)=O)c1.ClCCl.O=C(Cl)Cl.O=C=O.O=C=O.O=C=O.[2H]CF.[Cl-].[H][3H]
• InChI: InChI=1S/C25H30FN5O3S.C15H15ClFN3O.C14H16FN3.C10H16N2O2S.CCl2O.CH2Cl2.CH3F.3CO2.CH4.ClH.H2/c1-4-6-21(18-11-12-27-24(14-18)35(3,33)34)29-25(32)30-16-17(5-2)13-22-23(30)15-28-31(22)20-9-7-19(26)8-10-20;1-2-10-7-13-14(19(9-10)15(16)21)8-18-20(13)12-5-3-11(17)4-6-12;1-2-10-7-14-13(16-8-10)9-17-18(14)12-5-3-11(15)4-6-12;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;1-2;3*2-1-3;;;/h7-12,14-15,17,21H,4-6,13,16H2,1-3H3,(H,29,32);3-6,8,10H,2,7,9H2,1H3;3-6,9-10,16H,2,7-8H2,1H3;5-7,9H,3-4,11H2,1-2H3;;1H2;1H3;;;;1H4;2*1H/t17?,21-;;;9-;;;;;;;;;/m0..0........./s1/i;;;;;;1D;;;;;;1+2
• InChIKey: QCKLEKMLUHOCLV-FDECCVKHSA-N
• XLogP: 11.51
• TPSA: 359.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1688.43
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride?

The IUPAC name of tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride (CID 157476945) is tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride.

What is the SMILES notation for tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride?

The canonical SMILES for tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride is C.CCC1CNc2cnn(-c3ccc(F)cc3)c2C1.CCC1Cc2c(cnn2-c2ccc(F)cc2)N(C(=O)Cl)C1.CCC[C@H](NC(=O)N1CC(CC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.CCC[C@H]([NH3+])c1ccnc(S(C)(=O)=O)c1.ClCCl.O=C(Cl)Cl.O=C=O.O=C=O.O=C=O.[2H]CF.[Cl-].[H][3H].

What is the InChIKey of tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride?

The InChIKey is QCKLEKMLUHOCLV-FDECCVKHSA-N. The full InChI is InChI=1S/C25H30FN5O3S.C15H15ClFN3O.C14H16FN3.C10H16N2O2S.CCl2O.CH2Cl2.CH3F.3CO2.CH4.ClH.H2/c1-4-6-21(18-11-12-27-24(14-18)35(3,33)34)29-25(32)30-16-17(5-2)13-22-23(30)15-28-31(22)20-9-7-19(26)8-10-20;1-2-10-7-13-14(19(9-10)15(16)21)8-18-20(13)12-5-3-11(17)4-6-12;1-2-10-7-14-13(16-8-10)9-17-18(14)12-5-3-11(15)4-6-12;1-3-4-9(11)8-5-6-12-10(7-8)15(2,13)14;2-1(3)4;2-1-3;1-2;3*2-1-3;;;/h7-12,14-15,17,21H,4-6,13,16H2,1-3H3,(H,29,32);3-6,8,10H,2,7,9H2,1H3;3-6,9-10,16H,2,7-8H2,1H3;5-7,9H,3-4,11H2,1-2H3;;1H2;1H3;;;;1H4;2*1H/t17?,21-;;;9-;;;;;;;;;/m0..0........./s1/i;;;;;;1D;;;;;;1+2.

What are the key properties of tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride?

tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride has a molecular weight of 1688.43 g/mol, XLogP of 11.51, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris(carbon dioxide);carbonyl dichloride;deuterio(fluoro)methane;dichloromethane;6-ethyl-1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carbonyl chloride;6-ethyl-1-(4-fluorophenyl)-N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;6-ethyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;methane;[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]azanium;tritium monohydride;chloride is sourced from PubChem (CID 157476945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).