4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane
C32H32F8N4O3 — CID 169265034
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane
SMILESCOC.Nc1ccc(C(=O)NCC(c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc1/C=N/C1CC1
InChIInChI=1S/C30H26F8N4O2.C2H6O/c31-19-6-3-16(4-7-19)26-25(32)22(28(44,29(33,34)35)30(36,37)38)12-24(42-26)21(15-1-2-15)14-41-27(43)17-5-10-23(39)18(11-17)13-40-20-8-9-20;1-3-2/h3-7,10-13,15,20-21,44H,1-2,8-9,14,39H2,(H,41,43);1-2H3/b40-13+;
InChIKeyCESFWAHHXQTBSC-USOQUKNKSA-N
MW672.62 g/mol
LogP6.69
Rot. Bonds9
About 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane
4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane (PubChem CID 169265034) has the molecular formula C32H32F8N4O3 and a molecular weight of 672.62 g/mol. Its IUPAC name is 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane.
Molecular Properties
| Compound Name | 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane |
|---|---|
| PubChem CID | 169265034 |
| Molecular Formula | C32H32F8N4O3 |
| Molecular Weight | 672.62 g/mol |
| Exact Mass | 672.23 |
| IUPAC Name | 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane |
| SMILES | COC.Nc1ccc(C(=O)NCC(c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc1/C=N/C1CC1 |
| InChI | InChI=1S/C30H26F8N4O2.C2H6O/c31-19-6-3-16(4-7-19)26-25(32)22(28(44,29(33,34)35)30(36,37)38)12-24(42-26)21(15-1-2-15)14-41-27(43)17-5-10-23(39)18(11-17)13-40-20-8-9-20;1-3-2/h3-7,10-13,15,20-21,44H,1-2,8-9,14,39H2,(H,41,43);1-2H3/b40-13+; |
| InChIKey | CESFWAHHXQTBSC-USOQUKNKSA-N |
| XLogP | 6.69 |
| TPSA | 109.83 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 672.62 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane?
The IUPAC name of 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane (CID 169265034) is 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane.
What is the SMILES notation for 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane?
The canonical SMILES for 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane is COC.Nc1ccc(C(=O)NCC(c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc1/C=N/C1CC1.
What is the InChIKey of 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane?
The InChIKey is CESFWAHHXQTBSC-USOQUKNKSA-N. The full InChI is InChI=1S/C30H26F8N4O2.C2H6O/c31-19-6-3-16(4-7-19)26-25(32)22(28(44,29(33,34)35)30(36,37)38)12-24(42-26)21(15-1-2-15)14-41-27(43)17-5-10-23(39)18(11-17)13-40-20-8-9-20;1-3-2/h3-7,10-13,15,20-21,44H,1-2,8-9,14,39H2,(H,41,43);1-2H3/b40-13+;.
What are the key properties of 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane?
4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane has a molecular weight of 672.62 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-cyclopropyl-2-[5-fluoro-6-(4-fluorophenyl)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-(cyclopropyliminomethyl)benzamide;methoxymethane is sourced from PubChem (CID 169265034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 169265034 — identifiers, structure, computed properties (public domain)
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