About 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146234981) has the molecular formula C31H28ClFN4O
and a molecular weight of 527.04 g/mol. Its IUPAC name is 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 146234981 |
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| Molecular Formula | C31H28ClFN4O |
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| Molecular Weight | 527.04 g/mol |
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| Exact Mass | 526.19 |
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| IUPAC Name | 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C31H28ClFN4O/c1-3-27(38)36-14-16-37(17-15-36)31-24-18-25(32)29(23-10-6-7-11-26(23)33)35-30(24)28(19(2)34-31)22-9-5-4-8-21(22)20-12-13-20/h3-11,18,20H,1,12-17H2,2H3 |
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| InChIKey | PLSVZHDFXZBWPC-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 49.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.04 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146234981) is 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C)c(-c3ccccc3C3CC3)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PLSVZHDFXZBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O/c1-3-27(38)36-14-16-37(17-15-36)31-24-18-25(32)29(23-10-6-7-11-26(23)33)35-30(24)28(19(2)34-31)22-9-5-4-8-21(22)20-12-13-20/h3-11,18,20H,1,12-17H2,2H3.
What are the key properties of 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 527.04 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-8-(2-cyclopropylphenyl)-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146234981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).