About methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate
methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate (PubChem CID 139487462) has the molecular formula C25H21ClFN7O3
and a molecular weight of 521.94 g/mol. Its IUPAC name is methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate |
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| PubChem CID | 139487462 |
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| Molecular Formula | C25H21ClFN7O3 |
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| Molecular Weight | 521.94 g/mol |
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| Exact Mass | 521.14 |
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| IUPAC Name | methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate |
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| SMILES | COC(=O)c1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)[nH]c2cc(C3CC3)ccc12 |
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| InChI | InChI=1S/C25H21ClFN7O3/c1-37-25(36)21-15-5-4-14(13-2-3-13)8-17(15)30-19(21)10-34-11-20(31-32-34)24(35)28-9-18-23-22(27)16(26)6-7-33(23)12-29-18/h4-8,11-13,30H,2-3,9-10H2,1H3,(H,28,35) |
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| InChIKey | NPZFCXWKNRYHNT-UHFFFAOYSA-N |
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| XLogP | 3.84 |
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| TPSA | 119.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.94 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate?
The IUPAC name of methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate (CID 139487462) is methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate?
The canonical SMILES for methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate is COC(=O)c1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)[nH]c2cc(C3CC3)ccc12.
What is the InChIKey of methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate?
The InChIKey is NPZFCXWKNRYHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O3/c1-37-25(36)21-15-5-4-14(13-2-3-13)8-17(15)30-19(21)10-34-11-20(31-32-34)24(35)28-9-18-23-22(27)16(26)6-7-33(23)12-29-18/h4-8,11-13,30H,2-3,9-10H2,1H3,(H,28,35).
What are the key properties of methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate?
methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate has a molecular weight of 521.94 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropyl-1H-indole-3-carboxylate is sourced from PubChem (CID 139487462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).