About [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone
[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 122573945) has the molecular formula C27H30FN3O4
and a molecular weight of 479.55 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone |
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| PubChem CID | 122573945 |
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| Molecular Formula | C27H30FN3O4 |
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| Molecular Weight | 479.55 g/mol |
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| Exact Mass | 479.22 |
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| IUPAC Name | [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone |
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| SMILES | CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4(O)CCC4)C[C@@H]3C)oc12 |
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| InChI | InChI=1S/C27H30FN3O4/c1-16(2)20-13-21(18-5-7-19(28)8-6-18)29-22-14-23(35-24(20)22)25(32)31-12-11-30(15-17(31)3)26(33)27(34)9-4-10-27/h5-8,13-14,16-17,34H,4,9-12,15H2,1-3H3/t17-/m0/s1 |
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| InChIKey | VFWBTXJSRWGFJN-KRWDZBQOSA-N |
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| XLogP | 4.35 |
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| TPSA | 86.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 479.55 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone (CID 122573945) is [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4(O)CCC4)C[C@@H]3C)oc12.
What is the InChIKey of [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is VFWBTXJSRWGFJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-16(2)20-13-21(18-5-7-19(28)8-6-18)29-22-14-23(35-24(20)22)25(32)31-12-11-30(15-17(31)3)26(33)27(34)9-4-10-27/h5-8,13-14,16-17,34H,4,9-12,15H2,1-3H3/t17-/m0/s1.
What are the key properties of [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone?
[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 479.55 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridin-2-yl]-[(2S)-4-(1-hydroxycyclobutanecarbonyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 122573945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).