1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol

C31H24F6N6O — CID 163832333

About 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol

1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol (PubChem CID 163832333) has the molecular formula C31H24F6N6O and a molecular weight of 610.56 g/mol. Its IUPAC name is 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol.

Molecular Properties

• Compound Name: 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol
• PubChem CID: 163832333
• Molecular Formula: C31H24F6N6O
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.19
• IUPAC Name: 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol
• SMILES: OC(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1C1=C=C2C=CN=CC2C=C1
• InChI: InChI=1S/C31H24F6N6O/c32-19-5-15(6-20(33)9-19)7-24(27-22(12-39-14-40-27)17-1-2-18-11-38-4-3-16(18)8-17)41-25(44)13-43-29-26(28(42-43)30(34)35)21-10-23(21)31(29,36)37/h1-6,9,11-12,14,18,21,23-25,30,41,44H,7,10,13H2/t18?,21?,23?,24-,25?/m0/s1
• InChIKey: OERWXZMGONHUMY-RSHZIGMKSA-N
• XLogP: 5.68
• TPSA: 88.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol (CID 163832333) is 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol.

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

The canonical SMILES for 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol is OC(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1C1=C=C2C=CN=CC2C=C1.

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

The InChIKey is OERWXZMGONHUMY-RSHZIGMKSA-N. The full InChI is InChI=1S/C31H24F6N6O/c32-19-5-15(6-20(33)9-19)7-24(27-22(12-39-14-40-27)17-1-2-18-11-38-4-3-16(18)8-17)41-25(44)13-43-29-26(28(42-43)30(34)35)21-10-23(21)31(29,36)37/h1-6,9,11-12,14,18,21,23-25,30,41,44H,7,10,13H2/t18?,21?,23?,24-,25?/m0/s1.

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

1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol has a molecular weight of 610.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S)-1-[5-(8aH-isoquinolin-6-yl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]amino]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethanol is sourced from PubChem (CID 163832333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).