About 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146234982) has the molecular formula C31H28ClF3N4O
and a molecular weight of 565.04 g/mol. Its IUPAC name is 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 146234982 |
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| Molecular Formula | C31H28ClF3N4O |
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| Molecular Weight | 565.04 g/mol |
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| Exact Mass | 564.19 |
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| IUPAC Name | 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(c2nc(C(F)F)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C31H28ClF3N4O/c1-3-9-19-10-5-6-11-20(19)26-28-22(18-23(32)27(36-28)21-12-7-8-13-24(21)33)31(37-29(26)30(34)35)39-16-14-38(15-17-39)25(40)4-2/h4-8,10-13,18,30H,2-3,9,14-17H2,1H3 |
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| InChIKey | IBWQWINFJXTHFC-UHFFFAOYSA-N |
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| XLogP | 7.48 |
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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 | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.04 |
| LogP ≤ 5 | 7.48 |
| 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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Analyze 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146234982) is 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(F)F)c(-c3ccccc3CCC)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IBWQWINFJXTHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O/c1-3-9-19-10-5-6-11-20(19)26-28-22(18-23(32)27(36-28)21-12-7-8-13-24(21)33)31(37-29(26)30(34)35)39-16-14-38(15-17-39)25(40)4-2/h4-8,10-13,18,30H,2-3,9,14-17H2,1H3.
What are the key properties of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 565.04 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146234982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).