About 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 139580427) has the molecular formula C30H33N9O2
and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide |
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| PubChem CID | 139580427 |
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| Molecular Formula | C30H33N9O2 |
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| Molecular Weight | 551.66 g/mol |
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| Exact Mass | 551.28 |
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| IUPAC Name | 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide |
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| SMILES | Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccnc(N6CCNCC6)c5)cc4)C3)c2)cn1 |
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| InChI | InChI=1S/C30H33N9O2/c1-37-18-24(17-35-37)23-14-26(28(31)34-16-23)29(40)36-25-7-11-39(19-25)30(41)21-4-2-20(3-5-21)22-6-8-33-27(15-22)38-12-9-32-10-13-38/h2-6,8,14-18,25,32H,7,9-13,19H2,1H3,(H2,31,34)(H,36,40)/t25-/m1/s1 |
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| InChIKey | YXYHUDYWSIMHQI-RUZDIDTESA-N |
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| XLogP | 2.18 |
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| TPSA | 134.30 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 551.66 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 139580427) is 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is Cn1cc(-c2cnc(N)c(C(=O)N[C@@H]3CCN(C(=O)c4ccc(-c5ccnc(N6CCNCC6)c5)cc4)C3)c2)cn1.
What is the InChIKey of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is YXYHUDYWSIMHQI-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N9O2/c1-37-18-24(17-35-37)23-14-26(28(31)34-16-23)29(40)36-25-7-11-39(19-25)30(41)21-4-2-20(3-5-21)22-6-8-33-27(15-22)38-12-9-32-10-13-38/h2-6,8,14-18,25,32H,7,9-13,19H2,1H3,(H2,31,34)(H,36,40)/t25-/m1/s1.
What are the key properties of 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 551.66 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1-methylpyrazol-4-yl)-N-[(3R)-1-[4-(2-piperazin-1-yl-4-pyridinyl)benzoyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 139580427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).