About N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide (PubChem CID 170699268) has the molecular formula C25H19ClFN7O
and a molecular weight of 487.93 g/mol. Its IUPAC name is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide |
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| PubChem CID | 170699268 |
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| Molecular Formula | C25H19ClFN7O |
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| Molecular Weight | 487.93 g/mol |
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| Exact Mass | 487.13 |
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| IUPAC Name | N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)c(F)c1 |
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| InChI | InChI=1S/C25H19ClFN7O/c1-2-23(35)31-16-8-7-15(21(27)9-16)13-34-14-17(10-30-34)32-25-29-12-20(26)24(33-25)19-11-28-22-6-4-3-5-18(19)22/h2-12,14,28H,1,13H2,(H,31,35)(H,29,32,33) |
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| InChIKey | YIKNLDQQXAYSDD-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 100.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.93 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide (CID 170699268) is N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cn2)c(F)c1.
What is the InChIKey of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
The InChIKey is YIKNLDQQXAYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN7O/c1-2-23(35)31-16-8-7-15(21(27)9-16)13-34-14-17(10-30-34)32-25-29-12-20(26)24(33-25)19-11-28-22-6-4-3-5-18(19)22/h2-12,14,28H,1,13H2,(H,31,35)(H,29,32,33).
What are the key properties of N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide?
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide has a molecular weight of 487.93 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 170699268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).