About N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide (PubChem CID 137443613) has the molecular formula C27H22Cl2FN5O2
and a molecular weight of 538.41 g/mol. Its IUPAC name is N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide |
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| PubChem CID | 137443613 |
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| Molecular Formula | C27H22Cl2FN5O2 |
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| Molecular Weight | 538.41 g/mol |
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| Exact Mass | 537.11 |
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| IUPAC Name | N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide |
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| SMILES | CN(C[C@@H]1CCN1)C(=O)c1c(-c2cc(Cl)cc(Cl)c2)cnc2ccc(-c3nc(C(N)=O)ccc3F)cc12 |
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| InChI | InChI=1S/C27H22Cl2FN5O2/c1-35(13-18-6-7-32-18)27(37)24-19-10-14(25-21(30)3-5-23(34-25)26(31)36)2-4-22(19)33-12-20(24)15-8-16(28)11-17(29)9-15/h2-5,8-12,18,32H,6-7,13H2,1H3,(H2,31,36)/t18-/m0/s1 |
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| InChIKey | VESVFQXJKHUJJH-SFHVURJKSA-N |
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| XLogP | 4.94 |
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| TPSA | 101.21 Ų |
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| H-Bond Donors | 2 |
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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
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 538.41 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide (CID 137443613) is N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide is CN(C[C@@H]1CCN1)C(=O)c1c(-c2cc(Cl)cc(Cl)c2)cnc2ccc(-c3nc(C(N)=O)ccc3F)cc12.
What is the InChIKey of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
The InChIKey is VESVFQXJKHUJJH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22Cl2FN5O2/c1-35(13-18-6-7-32-18)27(37)24-19-10-14(25-21(30)3-5-23(34-25)26(31)36)2-4-22(19)33-12-20(24)15-8-16(28)11-17(29)9-15/h2-5,8-12,18,32H,6-7,13H2,1H3,(H2,31,36)/t18-/m0/s1.
What are the key properties of N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide?
N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide has a molecular weight of 538.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-azetidin-2-yl]methyl]-6-(6-carbamoyl-3-fluoro-2-pyridinyl)-3-(3,5-dichlorophenyl)-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 137443613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).