4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride

C111H146BCl4F4IN21O16- — CID 159056101

About 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride (PubChem CID 159056101) has the molecular formula C111H146BCl4F4IN21O16- and a molecular weight of 2386.04 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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride
• PubChem CID: 159056101
• Molecular Formula: C111H146BCl4F4IN21O16-
• Molecular Weight: 2386.04 g/mol
• Exact Mass: 2382.91
• IUPAC Name: 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride
• SMILES: C=CC(=O)O.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCC3=O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(CCCC(=O)O)(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(N3CCC3=O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.[I-]
• InChI: InChI=1S/C30H34FN7O3.C23H33ClFN3O4.C22H30ClFN4O3.C19H28ClFN4O2.C14H16BN3O2.C3H4O2.ClH.HI/c1-28(2,41)25(31)18-34-27(40)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-6-9-30(10-7-29,11-8-29)37-12-5-26(37)39;1-21(2,32)17(25)14-27-20(31)15-13-26-18(24)12-16(15)28-23-9-6-22(7-10-23,8-11-23)5-3-4-19(29)30;1-20(2,31)16(24)13-26-19(30)14-12-25-17(23)11-15(14)27-21-4-7-22(8-5-21,9-6-21)28-10-3-18(28)29;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;1-2-3(4)5;;/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,40);12-13,17,32H,3-11,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30);11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,30);9-10,14,27H,3-8,11,22H2,1-2H3,(H,23,25)(H,24,26);5-7,9H,1-4H3;2H,1H2,(H,4,5);2*1H/p-1/t25-,29?,30?;17-,22?,23?;16-,21?,22?;14-,18?,19?;;;;/m1111..../s1
• InChIKey: SXLVQPNBTXYFAP-UCPGNCLISA-M
• XLogP: 12.97
• TPSA: 538.88 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2386.04
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride (CID 159056101) is 4-[(4-amino-1-bicyclo[2.2.2]octanyl)amino]-6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride is C=CC(=O)O.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCC3=O)(CC1)CC2.CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1NC12CCC(CCCC(=O)O)(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(N3CCC3=O)(CC1)CC2.CC1(C)OB(c2ccc3cc(C#N)cnn23)OC1(C)C.Cl.[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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile;iodide;hydrochloride?

The InChIKey is SXLVQPNBTXYFAP-UCPGNCLISA-M. The full InChI is InChI=1S/C30H34FN7O3.C23H33ClFN3O4.C22H30ClFN4O3.C19H28ClFN4O2.C14H16BN3O2.C3H4O2.ClH.HI/c1-28(2,41)25(31)18-34-27(40)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-6-9-30(10-7-29,11-8-29)37-12-5-26(37)39;1-21(2,32)17(25)14-27-20(31)15-13-26-18(24)12-16(15)28-23-9-6-22(7-10-23,8-11-23)5-3-4-19(29)30;1-20(2,31)16(24)13-26-19(30)14-12-25-17(23)11-15(14)27-21-4-7-22(8-5-21,9-6-21)28-10-3-18(28)29;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;1-2-3(4)5;;/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,40);12-13,17,32H,3-11,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30);11-12,16,31H,3-10,13H2,1-2H3,(H,25,27)(H,26,30);9-10,14,27H,3-8,11,22H2,1-2H3,(H,23,25)(H,24,26);5-7,9H,1-4H3;2H,1H2,(H,4,5);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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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 2386.04 g/mol, XLogP of 12.97, 33 rotatable bonds, 15 hydrogen bond donors, and 29 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;4-[4-[[2-chloro-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-bicyclo[2.2.2]octanyl]butanoic acid;6-chloro-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-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-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide;prop-2-enoic acid;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 159056101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).