About (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
(5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 24905914) has the molecular formula C27H31F2N3O2
and a molecular weight of 467.56 g/mol. Its IUPAC name is (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
Molecular Properties
| Compound Name | (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide |
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| PubChem CID | 24905914 |
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| Molecular Formula | C27H31F2N3O2 |
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| Molecular Weight | 467.56 g/mol |
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| Exact Mass | 467.24 |
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| IUPAC Name | (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide |
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| SMILES | CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1 |
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| InChI | InChI=1S/C27H31F2N3O2/c1-30(22-11-13-31(14-12-22)23-8-9-23)26(34)32-17-19(24-15-21(28)7-10-25(24)29)16-27(32,18-33)20-5-3-2-4-6-20/h2-7,10,15-16,22-23,33H,8-9,11-14,17-18H2,1H3/t27-/m1/s1 |
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| InChIKey | YTZHTNOYQFRADU-HHHXNRCGSA-N |
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| XLogP | 4.23 |
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| TPSA | 47.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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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 | 467.56 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 24905914) is (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(C2CC2)CC1.
What is the InChIKey of (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is YTZHTNOYQFRADU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31F2N3O2/c1-30(22-11-13-31(14-12-22)23-8-9-23)26(34)32-17-19(24-15-21(28)7-10-25(24)29)16-27(32,18-33)20-5-3-2-4-6-20/h2-7,10,15-16,22-23,33H,8-9,11-14,17-18H2,1H3/t27-/m1/s1.
What are the key properties of (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(1-cyclopropylpiperidin-4-yl)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).