tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

C108H106Cl5F5N20O16 — CID 157291564

About tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate

tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 157291564) has the molecular formula C108H106Cl5F5N20O16 and a molecular weight of 2212.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• PubChem CID: 157291564
• Molecular Formula: C108H106Cl5F5N20O16
• Molecular Weight: 2212.41 g/mol
• Exact Mass: 2208.65
• IUPAC Name: tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
• SMILES: CC(C)(C)OC(=O)NC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)OCCO2)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCNCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1
• InChI: InChI=1S/C27H31ClFN5O4.C24H24ClFN4O4.C21H21ClFN5O2.C19H17ClFN3O3.C17H13ClFN3O3/c1-27(2,3)38-26(37)31-19-8-10-34(11-9-19)25(36)21(12-16-4-6-18(29)7-5-16)33-24(35)20-13-17-14-23(28)30-15-22(17)32-20;25-21-13-16-12-18(28-20(16)14-27-21)22(31)29-19(11-15-1-3-17(26)4-2-15)23(32)30-7-5-24(6-8-30)33-9-10-34-24;22-19-11-14-10-16(26-18(14)12-25-19)20(29)27-17(9-13-1-3-15(23)4-2-13)21(30)28-7-5-24-6-8-28;1-2-27-19(26)15(7-11-3-5-13(21)6-4-11)24-18(25)14-8-12-9-17(20)22-10-16(12)23-14;18-15-7-10-6-12(21-14(10)8-20-15)16(23)22-13(17(24)25)5-9-1-3-11(19)4-2-9/h4-7,13-15,19,21,32H,8-12H2,1-3H3,(H,31,37)(H,33,35);1-4,12-14,19,28H,5-11H2,(H,29,31);1-4,10-12,17,24,26H,5-9H2,(H,27,29);3-6,8-10,15,23H,2,7H2,1H3,(H,24,25);1-4,6-8,13,21H,5H2,(H,22,23)(H,24,25)/t21-;19-;17-;15-;13-/m00000/s1
• InChIKey: BAWCCHPGNPBYEQ-RONFCYSLSA-N
• XLogP: 15.44
• TPSA: 482.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.41
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The IUPAC name of tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate (CID 157291564) is tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The canonical SMILES for tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)NC1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)CC1.CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)OCCO2)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCNCC1)c1cc2cc(Cl)ncc2[nH]1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)c1cc2cc(Cl)ncc2[nH]1.

What is the InChIKey of tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

The InChIKey is BAWCCHPGNPBYEQ-RONFCYSLSA-N. The full InChI is InChI=1S/C27H31ClFN5O4.C24H24ClFN4O4.C21H21ClFN5O2.C19H17ClFN3O3.C17H13ClFN3O3/c1-27(2,3)38-26(37)31-19-8-10-34(11-9-19)25(36)21(12-16-4-6-18(29)7-5-16)33-24(35)20-13-17-14-23(28)30-15-22(17)32-20;25-21-13-16-12-18(28-20(16)14-27-21)22(31)29-19(11-15-1-3-17(26)4-2-15)23(32)30-7-5-24(6-8-30)33-9-10-34-24;22-19-11-14-10-16(26-18(14)12-25-19)20(29)27-17(9-13-1-3-15(23)4-2-13)21(30)28-7-5-24-6-8-28;1-2-27-19(26)15(7-11-3-5-13(21)6-4-11)24-18(25)14-8-12-9-17(20)22-10-16(12)23-14;18-15-7-10-6-12(21-14(10)8-20-15)16(23)22-13(17(24)25)5-9-1-3-11(19)4-2-9/h4-7,13-15,19,21,32H,8-12H2,1-3H3,(H,31,37)(H,33,35);1-4,12-14,19,28H,5-11H2,(H,29,31);1-4,10-12,17,24,26H,5-9H2,(H,27,29);3-6,8-10,15,23H,2,7H2,1H3,(H,24,25);1-4,6-8,13,21H,5H2,(H,22,23)(H,24,25)/t21-;19-;17-;15-;13-/m00000/s1.

What are the key properties of tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate?

tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 2212.41 g/mol, XLogP of 15.44, 27 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidin-4-yl]carbamate;5-chloro-N-[(2S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-piperazin-1-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid;ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 157291564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).