About N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide
N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide (PubChem CID 67417625) has the molecular formula C30H31FN6O2
and a molecular weight of 526.62 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide.
Molecular Properties
| Compound Name | N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide |
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| PubChem CID | 67417625 |
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| Molecular Formula | C30H31FN6O2 |
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| Molecular Weight | 526.62 g/mol |
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| Exact Mass | 526.25 |
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| IUPAC Name | N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide |
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| SMILES | CC(C)c1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1 |
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| InChI | InChI=1S/C30H31FN6O2/c1-18(2)19-6-8-20(9-7-19)29(38)34-25-15-21(10-12-23(25)31)24-16-26(30(39)36-35-24)33-28-13-11-22(17-32-28)27-5-4-14-37(27)3/h6-13,15-18,27H,4-5,14H2,1-3H3,(H,34,38)(H,36,39)(H,32,33,35) |
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| InChIKey | YCZCBONJOGWSCL-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 103.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.62 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide (CID 67417625) is N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)Nc2cc(-c3cc(Nc4ccc(C5CCCN5C)cn4)c(=O)[nH]n3)ccc2F)cc1.
What is the InChIKey of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide?
The InChIKey is YCZCBONJOGWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2/c1-18(2)19-6-8-20(9-7-19)29(38)34-25-15-21(10-12-23(25)31)24-16-26(30(39)36-35-24)33-28-13-11-22(17-32-28)27-5-4-14-37(27)3/h6-13,15-18,27H,4-5,14H2,1-3H3,(H,34,38)(H,36,39)(H,32,33,35).
What are the key properties of N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide?
N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide has a molecular weight of 526.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 67417625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).