About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 166929447) has the molecular formula C29H32ClFN4O2
and a molecular weight of 523.05 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide |
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| PubChem CID | 166929447 |
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| Molecular Formula | C29H32ClFN4O2 |
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| Molecular Weight | 523.05 g/mol |
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| Exact Mass | 522.22 |
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| IUPAC Name | 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide |
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| SMILES | C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](CO)CC1CCCCC1 |
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| InChI | InChI=1S/C29H32ClFN4O2/c1-18(2)23-16-33-27(22-13-20(30)8-9-25(22)31)14-28(23)35-26-10-11-32-15-24(26)29(37)34-21(17-36)12-19-6-4-3-5-7-19/h8-11,13-16,19,21,36H,1,3-7,12,17H2,2H3,(H,34,37)(H,32,33,35)/t21-/m0/s1 |
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| InChIKey | QBTQNGZEOQGLOA-NRFANRHFSA-N |
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| XLogP | 6.77 |
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| TPSA | 87.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.05 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide (CID 166929447) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](CO)CC1CCCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is QBTQNGZEOQGLOA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32ClFN4O2/c1-18(2)23-16-33-27(22-13-20(30)8-9-25(22)31)14-28(23)35-26-10-11-32-15-24(26)29(37)34-21(17-36)12-19-6-4-3-5-7-19/h8-11,13-16,19,21,36H,1,3-7,12,17H2,2H3,(H,34,37)(H,32,33,35)/t21-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 523.05 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166929447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).