About 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58767356) has the molecular formula C23H30Cl2N10O
and a molecular weight of 533.47 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide |
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| PubChem CID | 58767356 |
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| Molecular Formula | C23H30Cl2N10O |
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| Molecular Weight | 533.47 g/mol |
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| Exact Mass | 532.20 |
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| IUPAC Name | 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide |
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| SMILES | CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c3n[nH]nc23)CC1 |
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| InChI | InChI=1S/C23H30Cl2N10O/c1-2-14-12-34(23-20(25)28-19(22(27)36)21(26)29-23)9-10-35(14)15-5-7-33(8-6-15)11-13-3-4-16(24)18-17(13)30-32-31-18/h3-4,14-15H,2,5-12H2,1H3,(H2,26,29)(H2,27,36)(H,30,31,32)/t14-/m0/s1 |
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| InChIKey | KODSXSKSINKXEP-AWEZNQCLSA-N |
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| XLogP | 2.30 |
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| TPSA | 146.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.47 |
| LogP ≤ 5 | 2.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58767356) is 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c3n[nH]nc23)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is KODSXSKSINKXEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30Cl2N10O/c1-2-14-12-34(23-20(25)28-19(22(27)36)21(26)29-23)9-10-35(14)15-5-7-33(8-6-15)11-13-3-4-16(24)18-17(13)30-32-31-18/h3-4,14-15H,2,5-12H2,1H3,(H2,26,29)(H2,27,36)(H,30,31,32)/t14-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 533.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(7-chloro-2H-benzotriazol-4-yl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58767356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).