About 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide (PubChem CID 147143260) has the molecular formula C23H17ClF3N5O5S
and a molecular weight of 567.93 g/mol. Its IUPAC name is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide.
Molecular Properties
| Compound Name | 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide |
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| PubChem CID | 147143260 |
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| Molecular Formula | C23H17ClF3N5O5S |
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| Molecular Weight | 567.93 g/mol |
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| Exact Mass | 567.06 |
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| IUPAC Name | 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide |
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| SMILES | COc1ncc(-c2ccc3ncn(CC(F)(F)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl |
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| InChI | InChI=1S/C23H17ClF3N5O5S/c1-37-20-18(31-38(35,36)19-5-3-14(25)8-16(19)24)7-13(9-29-20)12-2-4-17-15(6-12)21(33)32(11-30-17)10-23(26,27)22(28)34/h2-9,11,31H,10H2,1H3,(H2,28,34) |
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| InChIKey | BSNREZDVRBCJME-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 146.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 567.93 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide (CID 147143260) is 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide is COc1ncc(-c2ccc3ncn(CC(F)(F)C(N)=O)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide?
The InChIKey is BSNREZDVRBCJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O5S/c1-37-20-18(31-38(35,36)19-5-3-14(25)8-16(19)24)7-13(9-29-20)12-2-4-17-15(6-12)21(33)32(11-30-17)10-23(26,27)22(28)34/h2-9,11,31H,10H2,1H3,(H2,28,34).
What are the key properties of 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide?
3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide has a molecular weight of 567.93 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(2-chloro-4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-oxoquinazolin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 147143260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).