9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide

C32H26F6N6O — CID 144506212

About 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide

9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide (PubChem CID 144506212) has the molecular formula C32H26F6N6O and a molecular weight of 624.59 g/mol. Its IUPAC name is 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide.

Molecular Properties

• Compound Name: 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide
• PubChem CID: 144506212
• Molecular Formula: C32H26F6N6O
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.21
• IUPAC Name: 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide
• SMILES: CCn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=CNC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
• InChI: InChI=1S/C22H16F2N4O.C10H10F4N2/c23-18-5-14(6-19(24)9-18)7-21(28-13-29)22-20(11-26-12-27-22)16-1-2-17-10-25-4-3-15(17)8-16;1-2-16-8-6(7(15-16)9(11)12)4-3-5(4)10(8,13)14/h1-6,8-13,21H,7H2,(H,28,29);4-5,9H,2-3H2,1H3
• InChIKey: WLLBSOLYPUYDOY-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide?

The IUPAC name of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide (CID 144506212) is 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide.

What is the SMILES notation for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide?

The canonical SMILES for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide is CCn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=CNC(Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1.

What is the InChIKey of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide?

The InChIKey is WLLBSOLYPUYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O.C10H10F4N2/c23-18-5-14(6-19(24)9-18)7-21(28-13-29)22-20(11-26-12-27-22)16-1-2-17-10-25-4-3-15(17)8-16;1-2-16-8-6(7(15-16)9(11)12)4-3-5(4)10(8,13)14/h1-6,8-13,21H,7H2,(H,28,29);4-5,9H,2-3H2,1H3.

What are the key properties of 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide?

9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide has a molecular weight of 624.59 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(difluoromethyl)-7-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;N-[2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]formamide is sourced from PubChem (CID 144506212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).