About 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (PubChem CID 59454637) has the molecular formula C23H21ClFN5O2
and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile |
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| PubChem CID | 59454637 |
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| Molecular Formula | C23H21ClFN5O2 |
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| Molecular Weight | 453.91 g/mol |
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| Exact Mass | 453.14 |
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| IUPAC Name | 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile |
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| SMILES | N#Cc1ccc(N(Cc2ccccc2F)[C@H]2CCN(Cc3c[nH]c(=O)[nH]c3=O)C2)cc1Cl |
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| InChI | InChI=1S/C23H21ClFN5O2/c24-20-9-18(6-5-15(20)10-26)30(13-16-3-1-2-4-21(16)25)19-7-8-29(14-19)12-17-11-27-23(32)28-22(17)31/h1-6,9,11,19H,7-8,12-14H2,(H2,27,28,31,32)/t19-/m0/s1 |
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| InChIKey | UULPNSDEXSXNGH-IBGZPJMESA-N |
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| XLogP | 3.01 |
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| TPSA | 95.99 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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 453.91 |
| LogP ≤ 5 | 3.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile (CID 59454637) is 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is N#Cc1ccc(N(Cc2ccccc2F)[C@H]2CCN(Cc3c[nH]c(=O)[nH]c3=O)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
The InChIKey is UULPNSDEXSXNGH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c24-20-9-18(6-5-15(20)10-26)30(13-16-3-1-2-4-21(16)25)19-7-8-29(14-19)12-17-11-27-23(32)28-22(17)31/h1-6,9,11,19H,7-8,12-14H2,(H2,27,28,31,32)/t19-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile?
2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile has a molecular weight of 453.91 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-1-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 59454637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).