About N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615647) has the molecular formula C27H27FN4O3S
and a molecular weight of 506.60 g/mol. Its IUPAC name is N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
Molecular Properties
| Compound Name | N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide |
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| PubChem CID | 118615647 |
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| Molecular Formula | C27H27FN4O3S |
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| Molecular Weight | 506.60 g/mol |
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| Exact Mass | 506.18 |
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| IUPAC Name | N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide |
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| SMILES | COc1cc2c(cc1-c1cc(C)cnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2 |
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| InChI | InChI=1S/C27H27FN4O3S/c1-15-9-18(25(28)29-12-15)17-10-19-22(11-21(17)34-6)35-13-20-23(26(33)31(5)27(2,3)4)30-32(24(19)20)16-7-8-36-14-16/h7-12,14H,13H2,1-6H3 |
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| InChIKey | OFYFIZXODCMQMR-UHFFFAOYSA-N |
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| XLogP | 5.88 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.60 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615647) is N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cc(C)cnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1ccsc1)CO2.
What is the InChIKey of N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is OFYFIZXODCMQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-15-9-18(25(28)29-12-15)17-10-19-22(11-21(17)34-6)35-13-20-23(26(33)31(5)27(2,3)4)30-32(24(19)20)16-7-8-36-14-16/h7-12,14H,13H2,1-6H3.
What are the key properties of N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?
N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-(2-fluoro-5-methyl-3-pyridinyl)-7-methoxy-N-methyl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).