About N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide
N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide (PubChem CID 175592518) has the molecular formula C30H25ClFN7O2
and a molecular weight of 570.03 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide.
Molecular Properties
| Compound Name | N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide |
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| PubChem CID | 175592518 |
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| Molecular Formula | C30H25ClFN7O2 |
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| Molecular Weight | 570.03 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide |
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| SMILES | CCCC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1 |
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| InChI | InChI=1S/C30H25ClFN7O2/c1-4-5-24(40)38-20-9-6-17(7-10-20)27-25(26-28(39(27)3)19(13-33)14-35-29(26)34)18-8-11-23(22(32)12-18)41-30-36-15-21(31)16(2)37-30/h6-12,14-15H,4-5H2,1-3H3,(H2,34,35)(H,38,40) |
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| InChIKey | LRJJUVNQPSBHTF-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 131.74 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.03 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide?
The IUPAC name of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide (CID 175592518) is N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide is CCCC(=O)Nc1ccc(-c2c(-c3ccc(Oc4ncc(Cl)c(C)n4)c(F)c3)c3c(N)ncc(C#N)c3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide?
The InChIKey is LRJJUVNQPSBHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN7O2/c1-4-5-24(40)38-20-9-6-17(7-10-20)27-25(26-28(39(27)3)19(13-33)14-35-29(26)34)18-8-11-23(22(32)12-18)41-30-36-15-21(31)16(2)37-30/h6-12,14-15H,4-5H2,1-3H3,(H2,34,35)(H,38,40).
What are the key properties of N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide?
N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide has a molecular weight of 570.03 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]butanamide is sourced from PubChem (CID 175592518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).