2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide

C31H24F6N6O — CID 118357945

About 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 118357945) has the molecular formula C31H24F6N6O and a molecular weight of 610.56 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide
• PubChem CID: 118357945
• Molecular Formula: C31H24F6N6O
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2c(c1)NCC=C2
• InChI: InChI=1S/C31H24F6N6O/c32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37/h1-4,6-7,9-10,12,14,20,22,24,30,39H,5,8,11,13H2,(H,41,44)/t20?,22?,24-/m0/s1
• InChIKey: MDOJTTCHSPELLZ-JVPYDEADSA-N
• XLogP: 6.30
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide?

The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide (CID 118357945) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide.

What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide?

The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2c(c1)NCC=C2.

What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide?

The InChIKey is MDOJTTCHSPELLZ-JVPYDEADSA-N. The full InChI is InChI=1S/C31H24F6N6O/c32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37/h1-4,6-7,9-10,12,14,20,22,24,30,39H,5,8,11,13H2,(H,41,44)/t20?,22?,24-/m0/s1.

What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide?

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 610.56 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1,2-dihydroquinolin-7-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 118357945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).