tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate

C122H128Cl5F5N24O19 — CID 157434405

About tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate

tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 157434405) has the molecular formula C122H128Cl5F5N24O19 and a molecular weight of 2506.77 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 157434405
• Molecular Formula: C122H128Cl5F5N24O19
• Molecular Weight: 2506.77 g/mol
• Exact Mass: 2502.82
• IUPAC Name: tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CCN1
• InChI: InChI=1S/C27H31ClFN5O4.C26H29ClFN5O4.C24H25ClFN5O4.C23H22ClFN4O4.C22H21ClFN5O3/c1-27(2,3)38-26(37)34-10-4-9-33(11-12-34)25(36)21(13-17-5-7-19(29)8-6-17)32-24(35)20-14-18-15-23(28)30-16-22(18)31-20;1-26(2,3)37-25(36)33-10-8-32(9-11-33)24(35)20(12-16-4-6-18(28)7-5-16)31-23(34)19-13-17-14-22(27)29-15-21(17)30-19;1-2-35-24(34)31-9-7-30(8-10-31)23(33)19(11-15-3-5-17(26)6-4-15)29-22(32)18-12-16-13-21(25)27-14-20(16)28-18;1-33-23(32)19-3-2-8-29(19)22(31)17(9-13-4-6-15(25)7-5-13)28-21(30)16-10-14-11-20(24)26-12-18(14)27-16;23-19-11-14-10-16(27-18(14)12-26-19)21(31)28-17(9-13-1-3-15(24)4-2-13)22(32)29-7-5-20(30)25-6-8-29/h5-8,14-16,21,31H,4,9-13H2,1-3H3,(H,32,35);4-7,13-15,20,30H,8-12H2,1-3H3,(H,31,34);3-6,12-14,19,28H,2,7-11H2,1H3,(H,29,32);4-7,10-12,17,19,27H,2-3,8-9H2,1H3,(H,28,30);1-4,10-12,17,27H,5-9H2,(H,25,30)(H,28,31)/t21-;20-;19-;17-,19-;17-/m00000/s1
• InChIKey: BQXRGXDLJKNKGH-NMMKLWBASA-N
• XLogP: 15.84
• TPSA: 534.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2506.77
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate (CID 157434405) is tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CCN1.

What is the InChIKey of tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is BQXRGXDLJKNKGH-NMMKLWBASA-N. The full InChI is InChI=1S/C27H31ClFN5O4.C26H29ClFN5O4.C24H25ClFN5O4.C23H22ClFN4O4.C22H21ClFN5O3/c1-27(2,3)38-26(37)34-10-4-9-33(11-12-34)25(36)21(13-17-5-7-19(29)8-6-17)32-24(35)20-14-18-15-23(28)30-16-22(18)31-20;1-26(2,3)37-25(36)33-10-8-32(9-11-33)24(35)20(12-16-4-6-18(28)7-5-16)31-23(34)19-13-17-14-22(27)29-15-21(17)30-19;1-2-35-24(34)31-9-7-30(8-10-31)23(33)19(11-15-3-5-17(26)6-4-15)29-22(32)18-12-16-13-21(25)27-14-20(16)28-18;1-33-23(32)19-3-2-8-29(19)22(31)17(9-13-4-6-15(25)7-5-13)28-21(30)16-10-14-11-20(24)26-12-18(14)27-16;23-19-11-14-10-16(27-18(14)12-26-19)21(31)28-17(9-13-1-3-15(24)4-2-13)22(32)29-7-5-20(30)25-6-8-29/h5-8,14-16,21,31H,4,9-13H2,1-3H3,(H,32,35);4-7,13-15,20,30H,8-12H2,1-3H3,(H,31,34);3-6,12-14,19,28H,2,7-11H2,1H3,(H,29,32);4-7,10-12,17,19,27H,2-3,8-9H2,1H3,(H,28,30);1-4,10-12,17,27H,5-9H2,(H,25,30)(H,28,31)/t21-;20-;19-;17-,19-;17-/m00000/s1.

What are the key properties of tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate?

tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 2506.77 g/mol, XLogP of 15.84, 27 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-(5-oxo-1,4-diazepan-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 4-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperazine-1-carboxylate;methyl (2S)-1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157434405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).