Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine
C99H82BrF4N19O12 — CID 158908525
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine
SMILESCOC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(Cc2ccn(C)n2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.Cn1ccc(N)n1
InChIInChI=1S/C33H27FN4O3.C24H20FN5O3.C19H13BrFN3O3.C19H15FN4O3.C4H7N3/c1-21-35-18-29(41-21)25-15-9-14-24(30(25)34)28-16-26-27(33(39)40-2)17-36-32(31(26)37-28)38(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-13-26-12-21(33-13)16-6-4-5-15(22(16)25)19-10-17-18(24(31)32-3)11-27-20(23(17)28-19)9-14-7-8-30(2)29-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)21)14-6-12-13(19(25)26-2)7-23-18(20)17(12)24-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)20)14-6-12-13(19(25)26-2)7-23-18(21)17(12)24-14;1-7-3-2-4(5)6-7/h3-18,37H,19-20H2,1-2H3;4-8,10-12,28H,9H2,1-3H3;3-8,24H,1-2H3;3-8,24H,1-2H3,(H2,21,23);2-3H,1H3,(H2,5,6)
InChIKeyJGIVQTJNDUUEBX-UHFFFAOYSA-N
MW1885.76 g/mol
LogP20.35
Rot. Bonds19
About Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine
Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine (PubChem CID 158908525) has the molecular formula C99H82BrF4N19O12 and a molecular weight of 1885.76 g/mol. Its IUPAC name is methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine.
Molecular Properties
| Compound Name | Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine |
|---|---|
| PubChem CID | 158908525 |
| Molecular Formula | C99H82BrF4N19O12 |
| Molecular Weight | 1885.76 g/mol |
| Exact Mass | 1883.55 |
| IUPAC Name | methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine |
| SMILES | COC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(Cc2ccn(C)n2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.Cn1ccc(N)n1 |
| InChI | InChI=1S/C33H27FN4O3.C24H20FN5O3.C19H13BrFN3O3.C19H15FN4O3.C4H7N3/c1-21-35-18-29(41-21)25-15-9-14-24(30(25)34)28-16-26-27(33(39)40-2)17-36-32(31(26)37-28)38(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-13-26-12-21(33-13)16-6-4-5-15(22(16)25)19-10-17-18(24(31)32-3)11-27-20(23(17)28-19)9-14-7-8-30(2)29-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)21)14-6-12-13(19(25)26-2)7-23-18(20)17(12)24-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)20)14-6-12-13(19(25)26-2)7-23-18(21)17(12)24-14;1-7-3-2-4(5)6-7/h3-18,37H,19-20H2,1-2H3;4-8,10-12,28H,9H2,1-3H3;3-8,24H,1-2H3;3-8,24H,1-2H3,(H2,21,23);2-3H,1H3,(H2,5,6) |
| InChIKey | JGIVQTJNDUUEBX-UHFFFAOYSA-N |
| XLogP | 20.35 |
| TPSA | 414.96 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1885.76 |
| LogP ≤ 5 | 20.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
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 Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine?
The IUPAC name of Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine (CID 158908525) is methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine.
What is the SMILES notation for Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine?
The canonical SMILES for Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine is COC(=O)c1cnc(Br)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(Cc2ccn(C)n2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.COC(=O)c1cnc(N)c2[nH]c(-c3cccc(-c4cnc(C)o4)c3F)cc12.Cn1ccc(N)n1.
What is the InChIKey of Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine?
The InChIKey is JGIVQTJNDUUEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O3.C24H20FN5O3.C19H13BrFN3O3.C19H15FN4O3.C4H7N3/c1-21-35-18-29(41-21)25-15-9-14-24(30(25)34)28-16-26-27(33(39)40-2)17-36-32(31(26)37-28)38(19-22-10-5-3-6-11-22)20-23-12-7-4-8-13-23;1-13-26-12-21(33-13)16-6-4-5-15(22(16)25)19-10-17-18(24(31)32-3)11-27-20(23(17)28-19)9-14-7-8-30(2)29-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)21)14-6-12-13(19(25)26-2)7-23-18(20)17(12)24-14;1-9-22-8-15(27-9)11-5-3-4-10(16(11)20)14-6-12-13(19(25)26-2)7-23-18(21)17(12)24-14;1-7-3-2-4(5)6-7/h3-18,37H,19-20H2,1-2H3;4-8,10-12,28H,9H2,1-3H3;3-8,24H,1-2H3;3-8,24H,1-2H3,(H2,21,23);2-3H,1H3,(H2,5,6).
What are the key properties of Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine?
Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine has a molecular weight of 1885.76 g/mol, XLogP of 20.35, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 7-amino-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-bromo-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 7-(dibenzylamino)-2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;methyl 2-[2-fluoro-3-(2-methyl-1,3-oxazol-5-yl)phenyl]-7-[(1-methylpyrazol-3-yl)methyl]-1H-pyrrolo[2,3-c]pyridine-4-carboxylate;1-methylpyrazol-3-amine is sourced from PubChem (CID 158908525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158908525 — identifiers, structure, computed properties (public domain)
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