About N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 67036312) has the molecular formula C30H26FN7O2S
and a molecular weight of 567.65 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide |
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| PubChem CID | 67036312 |
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| Molecular Formula | C30H26FN7O2S |
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| Molecular Weight | 567.65 g/mol |
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| Exact Mass | 567.19 |
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| IUPAC Name | N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide |
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| SMILES | Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccc(-c3cncnc3)cc12 |
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| InChI | InChI=1S/C30H26FN7O2S/c1-19-23-14-20(21-15-32-18-33-16-21)6-8-26(23)41-28(19)29(39)35-22-7-9-27(34-17-22)37-10-12-38(13-11-37)30(40)36-25-5-3-2-4-24(25)31/h2-9,14-18H,10-13H2,1H3,(H,35,39)(H,36,40) |
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| InChIKey | BUXHBRMWNPCKGU-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 103.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.65 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide (CID 67036312) is N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)sc2ccc(-c3cncnc3)cc12.
What is the InChIKey of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is BUXHBRMWNPCKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O2S/c1-19-23-14-20(21-15-32-18-33-16-21)6-8-26(23)41-28(19)29(39)35-22-7-9-27(34-17-22)37-10-12-38(13-11-37)30(40)36-25-5-3-2-4-24(25)31/h2-9,14-18H,10-13H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide?
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-[5-[(3-methyl-5-pyrimidin-5-yl-1-benzothiophene-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 67036312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).