About N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (PubChem CID 22636123) has the molecular formula C28H30ClFN6O3
and a molecular weight of 553.04 g/mol. Its IUPAC name is N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide |
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| PubChem CID | 22636123 |
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| Molecular Formula | C28H30ClFN6O3 |
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| Molecular Weight | 553.04 g/mol |
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| Exact Mass | 552.21 |
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| IUPAC Name | N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide |
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| SMILES | CN1CCN(c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(F)cc(N5CCOCC5)c4)ccc3Cl)cn2)CC1 |
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| InChI | InChI=1S/C28H30ClFN6O3/c1-34-6-8-36(9-7-34)26-5-3-20(18-31-26)28(38)33-25-14-19(2-4-24(25)29)27(37)32-22-15-21(30)16-23(17-22)35-10-12-39-13-11-35/h2-5,14-18H,6-13H2,1H3,(H,32,37)(H,33,38) |
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| InChIKey | XUTMOOJICBDQST-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 90.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.04 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide (CID 22636123) is N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is CN1CCN(c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(F)cc(N5CCOCC5)c4)ccc3Cl)cn2)CC1.
What is the InChIKey of N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
The InChIKey is XUTMOOJICBDQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-34-6-8-36(9-7-34)26-5-3-20(18-31-26)28(38)33-25-14-19(2-4-24(25)29)27(37)32-22-15-21(30)16-23(17-22)35-10-12-39-13-11-35/h2-5,14-18H,6-13H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide?
N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide has a molecular weight of 553.04 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(3-fluoro-5-morpholin-4-ylphenyl)carbamoyl]phenyl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 22636123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).