tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

C118H109Cl6F5N22O15S — CID 158623705

About tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 158623705) has the molecular formula C118H109Cl6F5N22O15S and a molecular weight of 2415.08 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 158623705
• Molecular Formula: C118H109Cl6F5N22O15S
• Molecular Weight: 2415.08 g/mol
• Exact Mass: 2410.62
• IUPAC Name: tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)cnc2[nH]1.CN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3ccc(Cl)nc3[nH]2)CC1.O=C(CNC(=O)c1cc2cc(Cl)cnc2[nH]1)c1ccccc1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCSCC1)c1cc2ccc(Cl)nc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](O)C1)c1cc2cc(Cl)cnc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)cnc2[nH]1
• InChI: InChI=1S/C22H23ClFN5O2.C21H20ClFN4O3.C21H20ClFN4O2S.C21H21ClFN3O3.C17H13ClFN3O3.C16H12ClN3O2/c1-28-8-10-29(11-9-28)22(31)18(12-14-2-5-16(24)6-3-14)26-21(30)17-13-15-4-7-19(23)27-20(15)25-17;22-14-8-13-9-17(25-19(13)24-10-14)20(29)26-18(7-12-1-3-15(23)4-2-12)21(30)27-6-5-16(28)11-27;22-18-6-3-14-12-16(24-19(14)26-18)20(28)25-17(11-13-1-4-15(23)5-2-13)21(29)27-7-9-30-10-8-27;1-21(2,3)29-20(28)17(8-12-4-6-15(23)7-5-12)26-19(27)16-10-13-9-14(22)11-24-18(13)25-16;18-11-6-10-7-13(21-15(10)20-8-11)16(23)22-14(17(24)25)5-9-1-3-12(19)4-2-9;17-12-6-11-7-13(20-15(11)18-8-12)16(22)19-9-14(21)10-4-2-1-3-5-10/h2-7,13,18H,8-12H2,1H3,(H,25,27)(H,26,30);1-4,8-10,16,18,28H,5-7,11H2,(H,24,25)(H,26,29);1-6,12,17H,7-11H2,(H,24,26)(H,25,28);4-7,9-11,17H,8H2,1-3H3,(H,24,25)(H,26,27);1-4,6-8,14H,5H2,(H,20,21)(H,22,23)(H,24,25);1-8H,9H2,(H,18,20)(H,19,22)/t18-;16-,18-;2*17-;14-;/m00000./s1
• InChIKey: HYHYORIWSCSZCI-LPJFPCQTSA-N
• XLogP: 17.68
• TPSA: 511.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2415.08
LogP ≤ 5	17.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 158623705) is tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

What is the SMILES notation for tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The canonical SMILES for tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is CC(C)(C)OC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)cnc2[nH]1.CN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3ccc(Cl)nc3[nH]2)CC1.O=C(CNC(=O)c1cc2cc(Cl)cnc2[nH]1)c1ccccc1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCSCC1)c1cc2ccc(Cl)nc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CC[C@H](O)C1)c1cc2cc(Cl)cnc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)cnc2[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The InChIKey is HYHYORIWSCSZCI-LPJFPCQTSA-N. The full InChI is InChI=1S/C22H23ClFN5O2.C21H20ClFN4O3.C21H20ClFN4O2S.C21H21ClFN3O3.C17H13ClFN3O3.C16H12ClN3O2/c1-28-8-10-29(11-9-28)22(31)18(12-14-2-5-16(24)6-3-14)26-21(30)17-13-15-4-7-19(23)27-20(15)25-17;22-14-8-13-9-17(25-19(13)24-10-14)20(29)26-18(7-12-1-3-15(23)4-2-12)21(30)27-6-5-16(28)11-27;22-18-6-3-14-12-16(24-19(14)26-18)20(28)25-17(11-13-1-4-15(23)5-2-13)21(29)27-7-9-30-10-8-27;1-21(2,3)29-20(28)17(8-12-4-6-15(23)7-5-12)26-19(27)16-10-13-9-14(22)11-24-18(13)25-16;18-11-6-10-7-13(21-15(10)20-8-11)16(23)22-14(17(24)25)5-9-1-3-12(19)4-2-9;17-12-6-11-7-13(20-15(11)18-8-12)16(22)19-9-14(21)10-4-2-1-3-5-10/h2-7,13,18H,8-12H2,1H3,(H,25,27)(H,26,30);1-4,8-10,16,18,28H,5-7,11H2,(H,24,25)(H,26,29);1-6,12,17H,7-11H2,(H,24,26)(H,25,28);4-7,9-11,17H,8H2,1-3H3,(H,24,25)(H,26,27);1-4,6-8,14H,5H2,(H,20,21)(H,22,23)(H,24,25);1-8H,9H2,(H,18,20)(H,19,22)/t18-;16-,18-;2*17-;14-;/m00000./s1.

What are the key properties of tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 2415.08 g/mol, XLogP of 17.68, 29 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;6-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;5-chloro-N-phenacyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 158623705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).