About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide (PubChem CID 135243059) has the molecular formula C30H34ClFN4O2
and a molecular weight of 537.08 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-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)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide |
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| PubChem CID | 135243059 |
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| Molecular Formula | C30H34ClFN4O2 |
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| Molecular Weight | 537.08 g/mol |
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| Exact Mass | 536.24 |
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| IUPAC Name | 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide |
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| SMILES | C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](CO)CCC1CCCCC1 |
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| InChI | InChI=1S/C30H34ClFN4O2/c1-19(2)24-17-34-28(23-14-21(31)9-11-26(23)32)15-29(24)36-27-12-13-33-16-25(27)30(38)35-22(18-37)10-8-20-6-4-3-5-7-20/h9,11-17,20,22,37H,1,3-8,10,18H2,2H3,(H,35,38)(H,33,34,36)/t22-/m0/s1 |
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| InChIKey | OBVPUBFCRPMZTG-QFIPXVFZSA-N |
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| XLogP | 7.16 |
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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 | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.08 |
| LogP ≤ 5 | 7.16 |
| 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)-4-cyclohexyl-1-hydroxybutan-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)-4-cyclohexyl-1-hydroxybutan-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)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide (CID 135243059) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-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)-4-cyclohexyl-1-hydroxybutan-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)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)N[C@H](CO)CCC1CCCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide?
The InChIKey is OBVPUBFCRPMZTG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-19(2)24-17-34-28(23-14-21(31)9-11-26(23)32)15-29(24)36-27-12-13-33-16-25(27)30(38)35-22(18-37)10-8-20-6-4-3-5-7-20/h9,11-17,20,22,37H,1,3-8,10,18H2,2H3,(H,35,38)(H,33,34,36)/t22-/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)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide has a molecular weight of 537.08 g/mol, XLogP of 7.16, 10 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)-4-cyclohexyl-1-hydroxybutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 135243059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).