About 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole]
7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] (PubChem CID 175762949) has the molecular formula C28H31F2N5O
and a molecular weight of 491.59 g/mol. Its IUPAC name is 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole].
Molecular Properties
| Compound Name | 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] |
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| PubChem CID | 175762949 |
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| Molecular Formula | C28H31F2N5O |
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| Molecular Weight | 491.59 g/mol |
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| Exact Mass | 491.25 |
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| IUPAC Name | 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] |
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| SMILES | CC1=Nc2c(F)cc(C3=NCN(c4ccc(OC5CCN(C)CC5)cn4)C=C3F)cc2C12CCCC2 |
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| InChI | InChI=1S/C28H31F2N5O/c1-18-28(9-3-4-10-28)22-13-19(14-23(29)27(22)33-18)26-24(30)16-35(17-32-26)25-6-5-21(15-31-25)36-20-7-11-34(2)12-8-20/h5-6,13-16,20H,3-4,7-12,17H2,1-2H3 |
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| InChIKey | QQTHROYGJKXOMS-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 53.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.59 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole]?
The IUPAC name of 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] (CID 175762949) is 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole].
What is the SMILES notation for 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole]?
The canonical SMILES for 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] is CC1=Nc2c(F)cc(C3=NCN(c4ccc(OC5CCN(C)CC5)cn4)C=C3F)cc2C12CCCC2.
What is the InChIKey of 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole]?
The InChIKey is QQTHROYGJKXOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O/c1-18-28(9-3-4-10-28)22-13-19(14-23(29)27(22)33-18)26-24(30)16-35(17-32-26)25-6-5-21(15-31-25)36-20-7-11-34(2)12-8-20/h5-6,13-16,20H,3-4,7-12,17H2,1-2H3.
What are the key properties of 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole]?
7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] has a molecular weight of 491.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-fluoro-5'-[5-fluoro-1-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-2H-pyrimidin-4-yl]-2'-methylspiro[cyclopentane-1,3'-indole] is sourced from PubChem (CID 175762949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).