dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid

C93H130Br3F3K2N14O17 — CID 158954519

IUPACdipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCN(C(=O)C3CC3)CC2)c1.CC(C)(C)OC(=O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.NC1CC2(CCC2)C1.O=C(C1CC1)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C25H36N4O3.C21H28N4O3.C18H24BrN3O3.C10H11Br2NO2.C9H15NO.C7H13N.C2HF3O2.CH2O3.2K.H/c1-24(2,3)32-23(31)18-13-20(26-19-15-25(16-19)7-4-8-25)27-21(14-18)28-9-11-29(12-10-28)22(30)17-5-6-17;26-19(14-2-3-14)25-8-6-24(7-9-25)18-11-15(20(27)28)10-17(23-18)22-16-12-21(13-16)4-1-5-21;1-18(2,3)25-17(24)13-10-14(19)20-15(11-13)21-6-8-22(9-7-21)16(23)12-4-5-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;11-9(8-4-5-8)10-6-2-1-3-7-10;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1(6)7;2-1-4-3;;;/h13-14,17,19H,4-12,15-16H2,1-3H3,(H,26,27);10-11,14,16H,1-9,12-13H2,(H,22,23)(H,27,28);10-12H,4-9H2,1-3H3;4-5H,1-3H3;8H,1-7H2;6H,1-5,8H2;(H,6,7);1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyDJZDHBREONJRRO-UHFFFAOYSA-M
MW2091.05 g/mol
LogP8.72
Rot. Bonds16

About dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid

dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158954519) has the molecular formula C93H130Br3F3K2N14O17 and a molecular weight of 2091.05 g/mol. Its IUPAC name is dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namedipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID158954519
Molecular FormulaC93H130Br3F3K2N14O17
Molecular Weight2091.05 g/mol
Exact Mass2086.65
IUPAC Namedipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCN(C(=O)C3CC3)CC2)c1.CC(C)(C)OC(=O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.NC1CC2(CCC2)C1.O=C(C1CC1)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C25H36N4O3.C21H28N4O3.C18H24BrN3O3.C10H11Br2NO2.C9H15NO.C7H13N.C2HF3O2.CH2O3.2K.H/c1-24(2,3)32-23(31)18-13-20(26-19-15-25(16-19)7-4-8-25)27-21(14-18)28-9-11-29(12-10-28)22(30)17-5-6-17;26-19(14-2-3-14)25-8-6-24(7-9-25)18-11-15(20(27)28)10-17(23-18)22-16-12-21(13-16)4-1-5-21;1-18(2,3)25-17(24)13-10-14(19)20-15(11-13)21-6-8-22(9-7-21)16(23)12-4-5-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;11-9(8-4-5-8)10-6-2-1-3-7-10;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1(6)7;2-1-4-3;;;/h13-14,17,19H,4-12,15-16H2,1-3H3,(H,26,27);10-11,14,16H,1-9,12-13H2,(H,22,23)(H,27,28);10-12H,4-9H2,1-3H3;4-5H,1-3H3;8H,1-7H2;6H,1-5,8H2;(H,6,7);1,3H;;;/q;;;;;;;;2*+1;-1/p-1
InChIKeyDJZDHBREONJRRO-UHFFFAOYSA-M
XLogP8.72
TPSA395.46 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.05
LogP ≤ 58.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid (CID 158954519) is dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)c1cc(Br)nc(Br)c1.CC(C)(C)OC(=O)c1cc(Br)nc(N2CCN(C(=O)C3CC3)CC2)c1.CC(C)(C)OC(=O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.NC1CC2(CCC2)C1.O=C(C1CC1)N1CCCCC1.O=C(O)C(F)(F)F.O=C(O)c1cc(NC2CC3(CCC3)C2)nc(N2CCN(C(=O)C3CC3)CC2)c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DJZDHBREONJRRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36N4O3.C21H28N4O3.C18H24BrN3O3.C10H11Br2NO2.C9H15NO.C7H13N.C2HF3O2.CH2O3.2K.H/c1-24(2,3)32-23(31)18-13-20(26-19-15-25(16-19)7-4-8-25)27-21(14-18)28-9-11-29(12-10-28)22(30)17-5-6-17;26-19(14-2-3-14)25-8-6-24(7-9-25)18-11-15(20(27)28)10-17(23-18)22-16-12-21(13-16)4-1-5-21;1-18(2,3)25-17(24)13-10-14(19)20-15(11-13)21-6-8-22(9-7-21)16(23)12-4-5-12;1-10(2,3)15-9(14)6-4-7(11)13-8(12)5-6;11-9(8-4-5-8)10-6-2-1-3-7-10;8-6-4-7(5-6)2-1-3-7;3-2(4,5)1(6)7;2-1-4-3;;;/h13-14,17,19H,4-12,15-16H2,1-3H3,(H,26,27);10-11,14,16H,1-9,12-13H2,(H,22,23)(H,27,28);10-12H,4-9H2,1-3H3;4-5H,1-3H3;8H,1-7H2;6H,1-5,8H2;(H,6,7);1,3H;;;/q;;;;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid?
dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 2091.05 g/mol, XLogP of 8.72, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl 2-bromo-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-4-carboxylate;tert-butyl 2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylate;tert-butyl 2,6-dibromopyridine-4-carboxylate;2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(spiro[3.3]heptan-2-ylamino)pyridine-4-carboxylic acid;cyclopropyl(piperidin-1-yl)methanone;hydride;oxido formate;spiro[3.3]heptan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158954519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).