N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
C30H22F8N4O2 — CID 167303742
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43)
InChIKeyTZGHJSKOIGZREG-UHFFFAOYSA-N
MW622.52 g/mol
LogP7.07
Rot. Bonds10
About N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 167303742) has the molecular formula C30H22F8N4O2 and a molecular weight of 622.52 g/mol. Its IUPAC name is N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
Molecular Properties
| Compound Name | N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide |
|---|---|
| PubChem CID | 167303742 |
| Molecular Formula | C30H22F8N4O2 |
| Molecular Weight | 622.52 g/mol |
| Exact Mass | 622.16 |
| IUPAC Name | N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide |
| SMILES | O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1 |
| InChI | InChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43) |
| InChIKey | TZGHJSKOIGZREG-UHFFFAOYSA-N |
| XLogP | 7.07 |
| TPSA | 69.04 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 622.52 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 167303742) is N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is TZGHJSKOIGZREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8N4O2/c31-16-8-14(9-17(32)11-16)10-22(25-19(2-1-7-39-25)15-3-5-18(6-4-15)44-29(35)36)40-23(43)13-42-27-24(26(41-42)28(33)34)20-12-21(20)30(27,37)38/h1-9,11,20-22,28-29H,10,12-13H2,(H,40,43).
What are the key properties of N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 622.52 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 167303742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 167303742 — identifiers, structure, computed properties (public domain)
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