N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate
C96H100Cl4F4N18O14 — CID 158869311
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.COC(=O)C1CCCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.NC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCN1CCOCC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C25H26ClFN4O4.C24H27ClFN5O3.C24H24ClFN4O4.C23H23ClFN5O3/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19;25-22-14-17-13-20(29-21(17)15-28-22)24(33)30-19(12-16-2-4-18(26)5-3-16)23(32)27-6-1-7-31-8-10-34-11-9-31;1-34-24(33)20-4-2-3-9-30(20)23(32)18(10-14-5-7-16(26)8-6-14)29-22(31)17-11-15-12-21(25)27-13-19(15)28-17;24-20-10-15-9-17(28-19(15)11-27-20)22(32)29-18(8-13-3-5-16(25)6-4-13)23(33)30-7-1-2-14(12-30)21(26)31/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32);2-5,13-15,19,29H,1,6-12H2,(H,27,32)(H,30,33);5-8,11-13,18,20,28H,2-4,9-10H2,1H3,(H,29,31);3-6,9-11,14,18,28H,1-2,7-8,12H2,(H2,26,31)(H,29,32)/t16?,20-;19-;18-,20?;14?,18-/m0000/s1
InChIKeyJBQHYIHMWPTXCI-CJFYYLRMSA-N
MW1947.77 g/mol
LogP11.70
Rot. Bonds28
About N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate
N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate (PubChem CID 158869311) has the molecular formula C96H100Cl4F4N18O14 and a molecular weight of 1947.77 g/mol. Its IUPAC name is N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate.
Molecular Properties
| Compound Name | N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate |
|---|---|
| PubChem CID | 158869311 |
| Molecular Formula | C96H100Cl4F4N18O14 |
| Molecular Weight | 1947.77 g/mol |
| Exact Mass | 1944.64 |
| IUPAC Name | N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate |
| SMILES | CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.COC(=O)C1CCCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.NC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCN1CCOCC1)c1cc2cc(Cl)ncc2[nH]1 |
| InChI | InChI=1S/C25H26ClFN4O4.C24H27ClFN5O3.C24H24ClFN4O4.C23H23ClFN5O3/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19;25-22-14-17-13-20(29-21(17)15-28-22)24(33)30-19(12-16-2-4-18(26)5-3-16)23(32)27-6-1-7-31-8-10-34-11-9-31;1-34-24(33)20-4-2-3-9-30(20)23(32)18(10-14-5-7-16(26)8-6-14)29-22(31)17-11-15-12-21(25)27-13-19(15)28-17;24-20-10-15-9-17(28-19(15)11-27-20)22(32)29-18(8-13-3-5-16(25)6-4-13)23(33)30-7-1-2-14(12-30)21(26)31/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32);2-5,13-15,19,29H,1,6-12H2,(H,27,32)(H,30,33);5-8,11-13,18,20,28H,2-4,9-10H2,1H3,(H,29,31);3-6,9-11,14,18,28H,1-2,7-8,12H2,(H2,26,31)(H,29,32)/t16?,20-;19-;18-,20?;14?,18-/m0000/s1 |
| InChIKey | JBQHYIHMWPTXCI-CJFYYLRMSA-N |
| XLogP | 11.70 |
| TPSA | 429.31 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 136 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1947.77 |
| LogP ≤ 5 | 11.70 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate?
The IUPAC name of N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate (CID 158869311) is N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate.
What is the SMILES notation for N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate?
The canonical SMILES for N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.COC(=O)C1CCCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.NC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)NCCCN1CCOCC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate?
The InChIKey is JBQHYIHMWPTXCI-CJFYYLRMSA-N. The full InChI is InChI=1S/C25H26ClFN4O4.C24H27ClFN5O3.C24H24ClFN4O4.C23H23ClFN5O3/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19;25-22-14-17-13-20(29-21(17)15-28-22)24(33)30-19(12-16-2-4-18(26)5-3-16)23(32)27-6-1-7-31-8-10-34-11-9-31;1-34-24(33)20-4-2-3-9-30(20)23(32)18(10-14-5-7-16(26)8-6-14)29-22(31)17-11-15-12-21(25)27-13-19(15)28-17;24-20-10-15-9-17(28-19(15)11-27-20)22(32)29-18(8-13-3-5-16(25)6-4-13)23(33)30-7-1-2-14(12-30)21(26)31/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32);2-5,13-15,19,29H,1,6-12H2,(H,27,32)(H,30,33);5-8,11-13,18,20,28H,2-4,9-10H2,1H3,(H,29,31);3-6,9-11,14,18,28H,1-2,7-8,12H2,(H2,26,31)(H,29,32)/t16?,20-;19-;18-,20?;14?,18-/m0000/s1.
What are the key properties of N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate?
N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate has a molecular weight of 1947.77 g/mol, XLogP of 11.70, 28 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-carbamoylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;5-chloro-N-[(2S)-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate;methyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 158869311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158869311 — identifiers, structure, computed properties (public domain)
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