About 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide
5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide (PubChem CID 147704836) has the molecular formula C34H41ClN6O2
and a molecular weight of 601.20 g/mol. Its IUPAC name is 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide |
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| PubChem CID | 147704836 |
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| Molecular Formula | C34H41ClN6O2 |
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| Molecular Weight | 601.20 g/mol |
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| Exact Mass | 600.30 |
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| IUPAC Name | 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide |
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| SMILES | NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)nc1CCCc1ccc(C2CCN(C3CC3)CC2)cc1 |
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| InChI | InChI=1S/C34H41ClN6O2/c35-27-6-2-5-26(20-27)34(43)38-28-7-3-17-41(22-28)31-21-37-32(33(36)42)30(39-31)8-1-4-23-9-11-24(12-10-23)25-15-18-40(19-16-25)29-13-14-29/h2,5-6,9-12,20-21,25,28-29H,1,3-4,7-8,13-19,22H2,(H2,36,42)(H,38,43)/t28-/m1/s1 |
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| InChIKey | GTOLLXLGJCXFBU-MUUNZHRXSA-N |
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| XLogP | 5.14 |
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| TPSA | 104.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.20 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide (CID 147704836) is 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide is NC(=O)c1ncc(N2CCC[C@@H](NC(=O)c3cccc(Cl)c3)C2)nc1CCCc1ccc(C2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide?
The InChIKey is GTOLLXLGJCXFBU-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H41ClN6O2/c35-27-6-2-5-26(20-27)34(43)38-28-7-3-17-41(22-28)31-21-37-32(33(36)42)30(39-31)8-1-4-23-9-11-24(12-10-23)25-15-18-40(19-16-25)29-13-14-29/h2,5-6,9-12,20-21,25,28-29H,1,3-4,7-8,13-19,22H2,(H2,36,42)(H,38,43)/t28-/m1/s1.
What are the key properties of 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide?
5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide has a molecular weight of 601.20 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(3-chlorobenzoyl)amino]piperidin-1-yl]-3-[3-[4-(1-cyclopropylpiperidin-4-yl)phenyl]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 147704836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).