4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride

C111H145BCl7F4IN21O18- — CID 158111782

IUPAC4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(CC(=O)OCCCl)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.O=C(Cl)OCCCl.[I-]
InChIInChI=1S/C30H34FN7O4.C23H32Cl2FN3O4.C22H30ClFN4O4.C19H28ClFN4O2.C14H16BN3O2.C3H4Cl2O2.ClH.HI/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40;1-21(2,32)17(26)14-28-20(31)15-13-27-18(25)11-16(15)29-23-6-3-22(4-7-23,5-8-23)12-19(30)33-10-9-24;1-20(2,31)16(24)13-26-18(29)14-12-25-17(23)11-15(14)27-21-3-6-22(7-4-21,8-5-21)28-9-10-32-19(28)30;1-17(2,27)14(21)11-24-16(26)12-10-23-15(20)9-13(12)25-19-6-3-18(22,4-7-19)5-8-19;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;4-1-2-7-3(5)6;;/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39);11,13,17,32H,3-10,12,14H2,1-2H3,(H,27,29)(H,28,31);11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,29);9-10,14,27H,3-8,11,22H2,1-2H3,(H,23,25)(H,24,26);5-7,9H,1-4H3;1-2H2;2*1H/p-1/t25-,29?,30?;17-,22?,23?;16-,21?,22?;14-,18?,19?;;;;/m1111..../s1
InChIKeyXWVHJKLAMDMKHQ-UCPGNCLISA-M
MW2523.39 g/mol
LogP14.67
Rot. Bonds34

About 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride

4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride (PubChem CID 158111782) has the molecular formula C111H145BCl7F4IN21O18- and a molecular weight of 2523.39 g/mol. Its IUPAC name is 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride.

Molecular Properties

Compound Name4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride
PubChem CID158111782
Molecular FormulaC111H145BCl7F4IN21O18-
Molecular Weight2523.39 g/mol
Exact Mass2518.80
IUPAC Name4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride
SMILESCC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(CC(=O)OCCCl)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.O=C(Cl)OCCCl.[I-]
InChIInChI=1S/C30H34FN7O4.C23H32Cl2FN3O4.C22H30ClFN4O4.C19H28ClFN4O2.C14H16BN3O2.C3H4Cl2O2.ClH.HI/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40;1-21(2,32)17(26)14-28-20(31)15-13-27-18(25)11-16(15)29-23-6-3-22(4-7-23,5-8-23)12-19(30)33-10-9-24;1-20(2,31)16(24)13-26-18(29)14-12-25-17(23)11-15(14)27-21-3-6-22(7-4-21,8-5-21)28-9-10-32-19(28)30;1-17(2,27)14(21)11-24-16(26)12-10-23-15(20)9-13(12)25-19-6-3-18(22,4-7-19)5-8-19;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;4-1-2-7-3(5)6;;/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39);11,13,17,32H,3-10,12,14H2,1-2H3,(H,27,29)(H,28,31);11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,29);9-10,14,27H,3-8,11,22H2,1-2H3,(H,23,25)(H,24,26);5-7,9H,1-4H3;1-2H2;2*1H/p-1/t25-,29?,30?;17-,22?,23?;16-,21?,22?;14-,18?,19?;;;;/m1111..../s1
InChIKeyXWVHJKLAMDMKHQ-UCPGNCLISA-M
XLogP14.67
TPSA535.34 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms163
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002523.39
LogP ≤ 514.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride?
The IUPAC name of 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride (CID 158111782) is 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride.
What is the SMILES notation for 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride?
The canonical SMILES for 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(CC(=O)OCCCl)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(N3CCOC3=O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.O=C(Cl)OCCCl.[I-].
What is the InChIKey of 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride?
The InChIKey is XWVHJKLAMDMKHQ-UCPGNCLISA-M. The full InChI is InChI=1S/C30H34FN7O4.C23H32Cl2FN3O4.C22H30ClFN4O4.C19H28ClFN4O2.C14H16BN3O2.C3H4Cl2O2.ClH.HI/c1-28(2,41)25(31)18-34-26(39)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-5-8-30(9-6-29,10-7-29)37-11-12-42-27(37)40;1-21(2,32)17(26)14-28-20(31)15-13-27-18(25)11-16(15)29-23-6-3-22(4-7-23,5-8-23)12-19(30)33-10-9-24;1-20(2,31)16(24)13-26-18(29)14-12-25-17(23)11-15(14)27-21-3-6-22(7-4-21,8-5-21)28-9-10-32-19(28)30;1-17(2,27)14(21)11-24-16(26)12-10-23-15(20)9-13(12)25-19-6-3-18(22,4-7-19)5-8-19;1-13(2)14(3,4)20-15(19-13)12-6-5-11-7-10(8-16)9-17-18(11)12;4-1-2-7-3(5)6;;/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,39);11,13,17,32H,3-10,12,14H2,1-2H3,(H,27,29)(H,28,31);11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,29);9-10,14,27H,3-8,11,22H2,1-2H3,(H,23,25)(H,24,26);5-7,9H,1-4H3;1-2H2;2*1H/p-1/t25-,29?,30?;17-,22?,23?;16-,21?,22?;14-,18?,19?;;;;/m1111..../s1.
What are the key properties of 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride?
4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride has a molecular weight of 2523.39 g/mol, XLogP of 14.67, 34 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;2-chloroethyl carbonochloridate;2-chloroethyl 2-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]acetate;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride is sourced from PubChem (CID 158111782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).