About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476347) has the molecular formula C26H21F2N5O2
and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide |
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| PubChem CID | 67476347 |
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| Molecular Formula | C26H21F2N5O2 |
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| Molecular Weight | 473.48 g/mol |
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| Exact Mass | 473.17 |
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| IUPAC Name | 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide |
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| SMILES | CNc1ncnc2ccc(C#CCNC(=O)c3cccn([C@@H](C)c4ccc(F)c(F)c4)c3=O)cc12 |
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| InChI | InChI=1S/C26H21F2N5O2/c1-16(18-8-9-21(27)22(28)14-18)33-12-4-6-19(26(33)35)25(34)30-11-3-5-17-7-10-23-20(13-17)24(29-2)32-15-31-23/h4,6-10,12-16H,11H2,1-2H3,(H,30,34)(H,29,31,32)/t16-/m0/s1 |
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| InChIKey | FITCPBVJHMRGEB-INIZCTEOSA-N |
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| XLogP | 3.50 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 473.48 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476347) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CNc1ncnc2ccc(C#CCNC(=O)c3cccn([C@@H](C)c4ccc(F)c(F)c4)c3=O)cc12.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is FITCPBVJHMRGEB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-16(18-8-9-21(27)22(28)14-18)33-12-4-6-19(26(33)35)25(34)30-11-3-5-17-7-10-23-20(13-17)24(29-2)32-15-31-23/h4,6-10,12-16H,11H2,1-2H3,(H,30,34)(H,29,31,32)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-N-[3-[4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).