About 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid
4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid (PubChem CID 163374928) has the molecular formula C28H27ClFN5O2
and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid.
Molecular Properties
| Compound Name | 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid |
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| PubChem CID | 163374928 |
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| Molecular Formula | C28H27ClFN5O2 |
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| Molecular Weight | 520.01 g/mol |
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| Exact Mass | 519.18 |
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| IUPAC Name | 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid |
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| SMILES | Cc1cc(C(=O)O)ccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1 |
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| InChI | InChI=1S/C28H27ClFN5O2/c1-16-11-17(28(36)37)7-9-21(16)18-12-25-26(33-20-5-3-2-4-6-20)22(14-32-35(25)15-18)27(31)34-24-13-19(30)8-10-23(24)29/h7-15,20,33H,2-6H2,1H3,(H2,31,34)(H,36,37) |
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| InChIKey | XYFNWWFVWITXAV-UHFFFAOYSA-N |
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| XLogP | 6.58 |
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| TPSA | 105.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.01 |
| LogP ≤ 5 | 6.58 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid (CID 163374928) is 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.
What is the InChIKey of 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid?
The InChIKey is XYFNWWFVWITXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O2/c1-16-11-17(28(36)37)7-9-21(16)18-12-25-26(33-20-5-3-2-4-6-20)22(14-32-35(25)15-18)27(31)34-24-13-19(30)8-10-23(24)29/h7-15,20,33H,2-6H2,1H3,(H2,31,34)(H,36,37).
What are the key properties of 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid?
4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid has a molecular weight of 520.01 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-4-(cyclohexylamino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoic acid is sourced from PubChem (CID 163374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).