About N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide
N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 129306244) has the molecular formula C26H30ClFN6O
and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide |
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| PubChem CID | 129306244 |
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| Molecular Formula | C26H30ClFN6O |
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| Molecular Weight | 497.02 g/mol |
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| Exact Mass | 496.22 |
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| IUPAC Name | N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide |
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| SMILES | C=CC(=O)N[C@H]1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1 |
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| InChI | InChI=1S/C26H30ClFN6O/c1-2-23(35)31-18-9-12-34(15-18)16-26(28)10-7-17(8-11-26)32-25-30-14-21(27)24(33-25)20-13-29-22-6-4-3-5-19(20)22/h2-6,13-14,17-18,29H,1,7-12,15-16H2,(H,31,35)(H,30,32,33)/t17?,18-,26?/m0/s1 |
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| InChIKey | QTCVYQVZVFBWEV-ZDPBTNRZSA-N |
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| XLogP | 4.72 |
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| TPSA | 85.94 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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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 | 497.02 |
| LogP ≤ 5 | 4.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide (CID 129306244) is N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(CC2(F)CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)C1.
What is the InChIKey of N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is QTCVYQVZVFBWEV-ZDPBTNRZSA-N. The full InChI is InChI=1S/C26H30ClFN6O/c1-2-23(35)31-18-9-12-34(15-18)16-26(28)10-7-17(8-11-26)32-25-30-14-21(27)24(33-25)20-13-29-22-6-4-3-5-19(20)22/h2-6,13-14,17-18,29H,1,7-12,15-16H2,(H,31,35)(H,30,32,33)/t17?,18-,26?/m0/s1.
What are the key properties of N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 497.02 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-fluorocyclohexyl]methyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 129306244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).