sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride

C141H157BrCl3F14N26NaO18 — CID 157256172

IUPACsodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride
SMILESC.C#CCBr.C#CCN.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(=O)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cnc(CCl)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.Cl.FC1CNC1.N#CCCl.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(N1Cc2cnc(CN3CC(F)C3)cc2C1)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C24H20F3N5O3.C24H22F3N5O.C20H13F2N3O5.C16H22FN3O2.C13H17ClN2O2.C13H13F4N3O.C11H15NO2.C8H13NO2.C3H3Br.C3H6FN.C3H5N.C2H2ClN.CH4.ClH.Na.H/c25-16-1-2-19(20(27)6-16)21-3-4-23(32(34)35)22(29-21)7-24(33)31-9-14-5-18(28-8-15(14)10-31)13-30-11-17(26)12-30;25-16-1-2-19(20(27)6-16)22-4-3-21(28)23(30-22)7-24(33)32-9-14-5-18(29-8-15(14)10-32)13-31-11-17(26)12-31;1-12(26)24(20(27)30-14-5-3-2-4-6-14)19-18(25(28)29)10-9-17(23-19)15-8-7-13(21)11-16(15)22;1-16(2,3)22-15(21)20-6-11-4-14(18-5-12(11)7-20)10-19-8-13(17)9-19;1-13(2,3)18-12(17)16-7-9-4-11(5-14)15-6-10(9)8-16;14-10-5-19(6-10)7-11-1-8-3-20(4-9(8)2-18-11)12(21)13(15,16)17;1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-5-6-9-7(10)11-8(2,3)4;1-2-3-4;4-3-1-5-2-3;1-2-3-4;3-1-2-4;;;;/h1-6,8,17H,7,9-13H2;1-6,8,17H,7,9-13,28H2;2-11H,1H3;4-5,13H,6-10H2,1-3H3;4,6H,5,7-8H2,1-3H3;1-2,10H,3-7H2;1-2H,8-9H2,3-5H3;1H,6H2,2-4H3,(H,9,10);1H,3H2;3,5H,1-2H2;1H,3-4H2;1H2;1H4;1H;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyXFDDHLPFKDDGPX-UHFFFAOYSA-N
MW2979.20 g/mol
LogP20.57
Rot. Bonds23

About sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride

sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride (PubChem CID 157256172) has the molecular formula C141H157BrCl3F14N26NaO18 and a molecular weight of 2979.20 g/mol. Its IUPAC name is sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Namesodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride
PubChem CID157256172
Molecular FormulaC141H157BrCl3F14N26NaO18
Molecular Weight2979.20 g/mol
Exact Mass2975.01
IUPAC Namesodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride
SMILESC.C#CCBr.C#CCN.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(=O)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cnc(CCl)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.Cl.FC1CNC1.N#CCCl.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(N1Cc2cnc(CN3CC(F)C3)cc2C1)C(F)(F)F.[H-].[Na+]
InChIInChI=1S/C24H20F3N5O3.C24H22F3N5O.C20H13F2N3O5.C16H22FN3O2.C13H17ClN2O2.C13H13F4N3O.C11H15NO2.C8H13NO2.C3H3Br.C3H6FN.C3H5N.C2H2ClN.CH4.ClH.Na.H/c25-16-1-2-19(20(27)6-16)21-3-4-23(32(34)35)22(29-21)7-24(33)31-9-14-5-18(28-8-15(14)10-31)13-30-11-17(26)12-30;25-16-1-2-19(20(27)6-16)22-4-3-21(28)23(30-22)7-24(33)32-9-14-5-18(29-8-15(14)10-32)13-31-11-17(26)12-31;1-12(26)24(20(27)30-14-5-3-2-4-6-14)19-18(25(28)29)10-9-17(23-19)15-8-7-13(21)11-16(15)22;1-16(2,3)22-15(21)20-6-11-4-14(18-5-12(11)7-20)10-19-8-13(17)9-19;1-13(2,3)18-12(17)16-7-9-4-11(5-14)15-6-10(9)8-16;14-10-5-19(6-10)7-11-1-8-3-20(4-9(8)2-18-11)12(21)13(15,16)17;1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-5-6-9-7(10)11-8(2,3)4;1-2-3-4;4-3-1-5-2-3;1-2-3-4;3-1-2-4;;;;/h1-6,8,17H,7,9-13H2;1-6,8,17H,7,9-13,28H2;2-11H,1H3;4-5,13H,6-10H2,1-3H3;4,6H,5,7-8H2,1-3H3;1-2,10H,3-7H2;1-2H,8-9H2,3-5H3;1H,6H2,2-4H3,(H,9,10);1H,3H2;3,5H,1-2H2;1H,3-4H2;1H2;1H4;1H;;/q;;;;;;;;;;;;;;+1;-1
InChIKeyXFDDHLPFKDDGPX-UHFFFAOYSA-N
XLogP20.57
TPSA524.71 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms204
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002979.20
LogP ≤ 520.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride?
The IUPAC name of sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride (CID 157256172) is sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride?
The canonical SMILES for sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride is C.C#CCBr.C#CCN.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNC(=O)OC(C)(C)C.CC(=O)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cnc(CCl)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.Cl.FC1CNC1.N#CCCl.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cnc(CN3CC(F)C3)cc2C1.O=C(N1Cc2cnc(CN3CC(F)C3)cc2C1)C(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride?
The InChIKey is XFDDHLPFKDDGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3.C24H22F3N5O.C20H13F2N3O5.C16H22FN3O2.C13H17ClN2O2.C13H13F4N3O.C11H15NO2.C8H13NO2.C3H3Br.C3H6FN.C3H5N.C2H2ClN.CH4.ClH.Na.H/c25-16-1-2-19(20(27)6-16)21-3-4-23(32(34)35)22(29-21)7-24(33)31-9-14-5-18(28-8-15(14)10-31)13-30-11-17(26)12-30;25-16-1-2-19(20(27)6-16)22-4-3-21(28)23(30-22)7-24(33)32-9-14-5-18(29-8-15(14)10-32)13-31-11-17(26)12-31;1-12(26)24(20(27)30-14-5-3-2-4-6-14)19-18(25(28)29)10-9-17(23-19)15-8-7-13(21)11-16(15)22;1-16(2,3)22-15(21)20-6-11-4-14(18-5-12(11)7-20)10-19-8-13(17)9-19;1-13(2,3)18-12(17)16-7-9-4-11(5-14)15-6-10(9)8-16;14-10-5-19(6-10)7-11-1-8-3-20(4-9(8)2-18-11)12(21)13(15,16)17;1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-5-6-9-7(10)11-8(2,3)4;1-2-3-4;4-3-1-5-2-3;1-2-3-4;3-1-2-4;;;;/h1-6,8,17H,7,9-13H2;1-6,8,17H,7,9-13,28H2;2-11H,1H3;4-5,13H,6-10H2,1-3H3;4,6H,5,7-8H2,1-3H3;1-2,10H,3-7H2;1-2H,8-9H2,3-5H3;1H,6H2,2-4H3,(H,9,10);1H,3H2;3,5H,1-2H2;1H,3-4H2;1H2;1H4;1H;;/q;;;;;;;;;;;;;;+1;-1.
What are the key properties of sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride?
sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride has a molecular weight of 2979.20 g/mol, XLogP of 20.57, 23 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-bromoprop-1-yne;tert-butyl N,N-bis(prop-2-ynyl)carbamate;tert-butyl 6-(chloromethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl N-prop-2-ynylcarbamate;2-chloroacetonitrile;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;3-fluoroazetidine;hydride;methane;phenyl N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]carbamate;prop-2-yn-1-amine;2,2,2-trifluoro-1-[6-[(3-fluoroazetidin-1-yl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 157256172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).