About N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118887157) has the molecular formula C28H30F3N5O3
and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide |
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| PubChem CID | 118887157 |
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| Molecular Formula | C28H30F3N5O3 |
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| Molecular Weight | 541.57 g/mol |
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| Exact Mass | 541.23 |
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| IUPAC Name | N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide |
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| SMILES | Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H]2CCCN2)nc(N2CCOCC2)c1 |
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| InChI | InChI=1S/C28H30F3N5O3/c1-18-4-5-21(34-27(37)24-15-20(6-8-33-24)28(29,30)31)16-23(18)19-13-25(36-9-11-38-12-10-36)35-26(14-19)39-17-22-3-2-7-32-22/h4-6,8,13-16,22,32H,2-3,7,9-12,17H2,1H3,(H,34,37)/t22-/m0/s1 |
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| InChIKey | ZGTXJWHHZFKHJT-QFIPXVFZSA-N |
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| XLogP | 4.69 |
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| TPSA | 88.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.57 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 118887157) is N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1cc(OC[C@@H]2CCCN2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZGTXJWHHZFKHJT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-18-4-5-21(34-27(37)24-15-20(6-8-33-24)28(29,30)31)16-23(18)19-13-25(36-9-11-38-12-10-36)35-26(14-19)39-17-22-3-2-7-32-22/h4-6,8,13-16,22,32H,2-3,7,9-12,17H2,1H3,(H,34,37)/t22-/m0/s1.
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-pyrrolidin-2-yl]methoxy]-4-pyridinyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118887157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).