bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride

C159H160BBrClF8N29O14 — CID 163607275

About bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride

bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride (PubChem CID 163607275) has the molecular formula C159H160BBrClF8N29O14 and a molecular weight of 2979.37 g/mol. Its IUPAC name is bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride
• PubChem CID: 163607275
• Molecular Formula: C159H160BBrClF8N29O14
• Molecular Weight: 2979.37 g/mol
• Exact Mass: 2976.15
• IUPAC Name: bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(Br)c3)cn2)CC1.Cl.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1C(C)C
• InChI: InChI=1S/C41H41F2N7O4.2C36H33F2N7O2.C28H28BF2N3O4.C18H24BrN5O2.ClH/c1-24(2)49-23-33(37(52)36(39(49)45-6)26-8-10-29(42)11-9-26)35(51)18-25-7-12-31(34(43)17-25)32-19-27(20-46-38(32)44)28-21-47-50(22-28)30-13-15-48(16-14-30)40(53)54-41(3,4)5;2*1-21(2)44-20-30(34(47)33(36(44)40-3)23-5-7-26(37)8-6-23)32(46)15-22-4-9-28(31(38)14-22)29-16-24(17-42-35(29)39)25-18-43-45(19-25)27-10-12-41-13-11-27;1-16(2)34-15-20(24(35)23(25(34)32-7)17-8-10-18(30)11-9-17)26(36)33-19-12-13-21(22(31)14-19)29-37-27(3,4)28(5,6)38-29;1-18(2,3)26-17(25)23-6-4-14(5-7-23)24-11-13(10-22-24)12-8-15(19)16(20)21-9-12;/h7-12,17,19-24,30H,13-16,18H2,1-5H3,(H2,44,46);2*4-9,14,16-21,27,41H,10-13,15H2,1-2H3,(H2,39,42);8-16H,1-6H3,(H,33,36);8-11,14H,4-7H2,1-3H3,(H2,20,21);1H
• InChIKey: PLUSUXGNCNEYMU-UHFFFAOYSA-N
• XLogP: 31.76
• TPSA: 514.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2979.37
LogP ≤ 5	31.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride?

The IUPAC name of bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride (CID 163607275) is bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride?

The canonical SMILES for bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(Br)c3)cn2)CC1.Cl.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Cc2ccc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)c(F)c2)cn1C(C)C.[C-]#[N+]c1c(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1C(C)C.

What is the InChIKey of bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride?

The InChIKey is PLUSUXGNCNEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N7O4.2C36H33F2N7O2.C28H28BF2N3O4.C18H24BrN5O2.ClH/c1-24(2)49-23-33(37(52)36(39(49)45-6)26-8-10-29(42)11-9-26)35(51)18-25-7-12-31(34(43)17-25)32-19-27(20-46-38(32)44)28-21-47-50(22-28)30-13-15-48(16-14-30)40(53)54-41(3,4)5;2*1-21(2)44-20-30(34(47)33(36(44)40-3)23-5-7-26(37)8-6-23)32(46)15-22-4-9-28(31(38)14-22)29-16-24(17-42-35(29)39)25-18-43-45(19-25)27-10-12-41-13-11-27;1-16(2)34-15-20(24(35)23(25(34)32-7)17-8-10-18(30)11-9-17)26(36)33-19-12-13-21(22(31)14-19)29-37-27(3,4)28(5,6)38-29;1-18(2,3)26-17(25)23-6-4-14(5-7-23)24-11-13(10-22-24)12-8-15(19)16(20)21-9-12;/h7-12,17,19-24,30H,13-16,18H2,1-5H3,(H2,44,46);2*4-9,14,16-21,27,41H,10-13,15H2,1-2H3,(H2,39,42);8-16H,1-6H3,(H,33,36);8-11,14H,4-7H2,1-3H3,(H2,20,21);1H.

What are the key properties of bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride?

bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride has a molecular weight of 2979.37 g/mol, XLogP of 31.76, 31 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[2-[4-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-3-fluorophenyl]acetyl]-3-(4-fluorophenyl)-2-isocyano-1-propan-2-ylpyridin-4-one);tert-butyl 4-[4-(6-amino-5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[6-amino-5-[2-fluoro-4-[2-[5-(4-fluorophenyl)-6-isocyano-4-oxo-1-propan-2-yl-3-pyridinyl]-2-oxoethyl]phenyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;5-(4-fluorophenyl)-N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-isocyano-4-oxo-1-propan-2-ylpyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 163607275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).