About N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 134294500) has the molecular formula C27H29F3N6O3
and a molecular weight of 542.56 g/mol. Its IUPAC name is N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide |
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| PubChem CID | 134294500 |
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| Molecular Formula | C27H29F3N6O3 |
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| Molecular Weight | 542.56 g/mol |
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| Exact Mass | 542.23 |
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| IUPAC Name | N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide |
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| SMILES | CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)ccn1 |
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| InChI | InChI=1S/C27H29F3N6O3/c1-31-25(37)24-16-22(9-10-32-24)39-21-7-5-19(6-8-21)33-26(38)34-20-4-3-18(23(15-20)27(28,29)30)17-36-13-11-35(2)12-14-36/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37)(H2,33,34,38) |
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| InChIKey | IHUSOPLGJAYSPN-UHFFFAOYSA-N |
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| XLogP | 4.64 |
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| TPSA | 98.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.56 |
| LogP ≤ 5 | 4.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 134294500) is N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is IHUSOPLGJAYSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-31-25(37)24-16-22(9-10-32-24)39-21-7-5-19(6-8-21)33-26(38)34-20-4-3-18(23(15-20)27(28,29)30)17-36-13-11-35(2)12-14-36/h3-10,15-16H,11-14,17H2,1-2H3,(H,31,37)(H2,33,34,38).
What are the key properties of N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 134294500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).