2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
C42H41F2N7O — CID 139551481
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
SMILESCc1c(Nc2nc(C(F)F)cc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C42H41F2N7O/c1-25-12-15-51(22-25)23-28-16-31(20-45)39-36(18-28)49-42(52-39)34-10-6-8-32(26(34)2)33-9-7-11-35(27(33)3)47-41-38-30(19-37(48-41)40(43)44)17-29(21-46-38)24-50-13-4-5-14-50/h6-11,16-19,21,25,40H,4-5,12-15,22-24H2,1-3H3,(H,47,48)
InChIKeyLHFBGQULYJJUCO-UHFFFAOYSA-N
MW697.83 g/mol
LogP9.71
Rot. Bonds9
About 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 139551481) has the molecular formula C42H41F2N7O and a molecular weight of 697.83 g/mol. Its IUPAC name is 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
Molecular Properties
| Compound Name | 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile |
|---|---|
| PubChem CID | 139551481 |
| Molecular Formula | C42H41F2N7O |
| Molecular Weight | 697.83 g/mol |
| Exact Mass | 697.33 |
| IUPAC Name | 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile |
| SMILES | Cc1c(Nc2nc(C(F)F)cc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C |
| InChI | InChI=1S/C42H41F2N7O/c1-25-12-15-51(22-25)23-28-16-31(20-45)39-36(18-28)49-42(52-39)34-10-6-8-32(26(34)2)33-9-7-11-35(27(33)3)47-41-38-30(19-37(48-41)40(43)44)17-29(21-46-38)24-50-13-4-5-14-50/h6-11,16-19,21,25,40H,4-5,12-15,22-24H2,1-3H3,(H,47,48) |
| InChIKey | LHFBGQULYJJUCO-UHFFFAOYSA-N |
| XLogP | 9.71 |
| TPSA | 94.11 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 52 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 697.83 |
| LogP ≤ 5 | 9.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 139551481) is 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)F)cc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is LHFBGQULYJJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N7O/c1-25-12-15-51(22-25)23-28-16-31(20-45)39-36(18-28)49-42(52-39)34-10-6-8-32(26(34)2)33-9-7-11-35(27(33)3)47-41-38-30(19-37(48-41)40(43)44)17-29(21-46-38)24-50-13-4-5-14-50/h6-11,16-19,21,25,40H,4-5,12-15,22-24H2,1-3H3,(H,47,48).
What are the key properties of 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?
2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 697.83 g/mol, XLogP of 9.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[6-(difluoromethyl)-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139551481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139551481 — identifiers, structure, computed properties (public domain)
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