About 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine (PubChem CID 90412905) has the molecular formula C33H33ClFN5O
and a molecular weight of 570.11 g/mol. Its IUPAC name is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine.
Molecular Properties
| Compound Name | 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine |
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| PubChem CID | 90412905 |
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| Molecular Formula | C33H33ClFN5O |
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| Molecular Weight | 570.11 g/mol |
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| Exact Mass | 569.24 |
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| IUPAC Name | 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine |
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| SMILES | COc1ccc(C2(CCNc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)CCNCC2)cc1 |
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| InChI | InChI=1S/C33H33ClFN5O/c1-41-27-8-6-25(7-9-27)33(11-14-36-15-12-33)13-16-37-32-19-28(29(34)20-38-32)24-5-10-30-31(18-24)40(22-39-30)21-23-3-2-4-26(35)17-23/h2-10,17-20,22,36H,11-16,21H2,1H3,(H,37,38) |
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| InChIKey | QPHGUMNQEXRPQT-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 64.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 570.11 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine (CID 90412905) is 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine is COc1ccc(C2(CCNc3cc(-c4ccc5ncn(Cc6cccc(F)c6)c5c4)c(Cl)cn3)CCNCC2)cc1.
What is the InChIKey of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine?
The InChIKey is QPHGUMNQEXRPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN5O/c1-41-27-8-6-25(7-9-27)33(11-14-36-15-12-33)13-16-37-32-19-28(29(34)20-38-32)24-5-10-30-31(18-24)40(22-39-30)21-23-3-2-4-26(35)17-23/h2-10,17-20,22,36H,11-16,21H2,1H3,(H,37,38).
What are the key properties of 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine?
5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine has a molecular weight of 570.11 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-N-[2-[4-(4-methoxyphenyl)piperidin-4-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 90412905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).