About [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone
[4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone (PubChem CID 156640460) has the molecular formula C32H28F2N10O2
and a molecular weight of 622.64 g/mol. Its IUPAC name is [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone |
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| PubChem CID | 156640460 |
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| Molecular Formula | C32H28F2N10O2 |
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| Molecular Weight | 622.64 g/mol |
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| Exact Mass | 622.24 |
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| IUPAC Name | [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone |
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| SMILES | O=C(c1cc(-c2nc3cc(-c4cnn(C5CC5)c4)ccc3o2)ccn1)N1CCN(C(c2ccccc2)c2nnn(C(F)F)n2)CC1 |
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| InChI | InChI=1S/C32H28F2N10O2/c33-32(34)44-39-29(38-40-44)28(20-4-2-1-3-5-20)41-12-14-42(15-13-41)31(45)26-17-22(10-11-35-26)30-37-25-16-21(6-9-27(25)46-30)23-18-36-43(19-23)24-7-8-24/h1-6,9-11,16-19,24,28,32H,7-8,12-15H2 |
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| InChIKey | JVBXEUWBHNZLAO-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 123.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 622.64 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone (CID 156640460) is [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone is O=C(c1cc(-c2nc3cc(-c4cnn(C5CC5)c4)ccc3o2)ccn1)N1CCN(C(c2ccccc2)c2nnn(C(F)F)n2)CC1.
What is the InChIKey of [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone?
The InChIKey is JVBXEUWBHNZLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N10O2/c33-32(34)44-39-29(38-40-44)28(20-4-2-1-3-5-20)41-12-14-42(15-13-41)31(45)26-17-22(10-11-35-26)30-37-25-16-21(6-9-27(25)46-30)23-18-36-43(19-23)24-7-8-24/h1-6,9-11,16-19,24,28,32H,7-8,12-15H2.
What are the key properties of [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone?
[4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone has a molecular weight of 622.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-cyclopropylpyrazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 156640460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).