About 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (PubChem CID 69199726) has the molecular formula C32H31N7O3
and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.
Molecular Properties
| Compound Name | 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid |
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| PubChem CID | 69199726 |
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| Molecular Formula | C32H31N7O3 |
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| Molecular Weight | 561.65 g/mol |
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| Exact Mass | 561.25 |
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| IUPAC Name | 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid |
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| SMILES | [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4cnc(C)cn4)cc3-c3ccc(C)cc3C(=O)O)[nH]nc2c1 |
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| InChI | InChI=1S/C32H31N7O3/c1-4-22(29-25-10-6-19(30(33)34)13-28(25)38-39-29)23-9-7-20(31(40)37-16-21-15-35-18(3)14-36-21)12-26(23)24-8-5-17(2)11-27(24)32(41)42/h5-15,22H,4,16H2,1-3H3,(H3,33,34)(H,37,40)(H,38,39)(H,41,42) |
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| InChIKey | DXBHGHYVHIJQCM-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 170.73 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.65 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid (CID 69199726) is 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(C(CC)c3ccc(C(=O)NCc4cnc(C)cn4)cc3-c3ccc(C)cc3C(=O)O)[nH]nc2c1.
What is the InChIKey of 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
The InChIKey is DXBHGHYVHIJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O3/c1-4-22(29-25-10-6-19(30(33)34)13-28(25)38-39-29)23-9-7-20(31(40)37-16-21-15-35-18(3)14-36-21)12-26(23)24-8-5-17(2)11-27(24)32(41)42/h5-15,22H,4,16H2,1-3H3,(H3,33,34)(H,37,40)(H,38,39)(H,41,42).
What are the key properties of 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid?
2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid has a molecular weight of 561.65 g/mol, XLogP of 5.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(6-carbamimidoyl-2H-indazol-3-yl)propyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 69199726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).