About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 25062636) has the molecular formula C31H29FN6O2
and a molecular weight of 536.61 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone |
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| PubChem CID | 25062636 |
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| Molecular Formula | C31H29FN6O2 |
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| Molecular Weight | 536.61 g/mol |
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| Exact Mass | 536.23 |
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| IUPAC Name | [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(Cc5ccncc5)CC4)c3)cc12 |
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| InChI | InChI=1S/C31H29FN6O2/c1-40-28-5-3-2-4-23(28)26-18-36-30-24(26)15-22(17-35-30)21-14-25(29(33)27(32)16-21)31(39)38-12-10-37(11-13-38)19-20-6-8-34-9-7-20/h2-9,14-18H,10-13,19,33H2,1H3,(H,35,36) |
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| InChIKey | BIXRUWPDHMWXMN-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 100.37 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.61 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 25062636) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(Cc5ccncc5)CC4)c3)cc12.
What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is BIXRUWPDHMWXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-40-28-5-3-2-4-23(28)26-18-36-30-24(26)15-22(17-35-30)21-14-25(29(33)27(32)16-21)31(39)38-12-10-37(11-13-38)19-20-6-8-34-9-7-20/h2-9,14-18H,10-13,19,33H2,1H3,(H,35,36).
What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 536.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25062636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).