About 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 24959258) has the molecular formula C31H29ClF3N7O3
and a molecular weight of 640.07 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
Molecular Properties
| Compound Name | 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide |
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| PubChem CID | 24959258 |
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| Molecular Formula | C31H29ClF3N7O3 |
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| Molecular Weight | 640.07 g/mol |
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| Exact Mass | 639.20 |
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| IUPAC Name | 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide |
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| SMILES | O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1 |
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| InChI | InChI=1S/C31H29ClF3N7O3/c32-27-11-8-23(41-30(44)40-22-5-3-4-20(16-22)31(33,34)35)17-26(27)28(43)38-24-18-36-29(37-19-24)39-21-6-9-25(10-7-21)45-15-14-42-12-1-2-13-42/h3-11,16-19H,1-2,12-15H2,(H,38,43)(H,36,37,39)(H2,40,41,44) |
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| InChIKey | CFKVACWKKDJQPB-UHFFFAOYSA-N |
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| XLogP | 7.26 |
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| TPSA | 120.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.07 |
| LogP ≤ 5 | 7.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 24959258) is 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc2)c1.
What is the InChIKey of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is CFKVACWKKDJQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3/c32-27-11-8-23(41-30(44)40-22-5-3-4-20(16-22)31(33,34)35)17-26(27)28(43)38-24-18-36-29(37-19-24)39-21-6-9-25(10-7-21)45-15-14-42-12-1-2-13-42/h3-11,16-19H,1-2,12-15H2,(H,38,43)(H,36,37,39)(H2,40,41,44).
What are the key properties of 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 640.07 g/mol, XLogP of 7.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 24959258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).