6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

C27H24F6N6O2 — CID 169118532

About 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 169118532) has the molecular formula C27H24F6N6O2 and a molecular weight of 578.52 g/mol. Its IUPAC name is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• PubChem CID: 169118532
• Molecular Formula: C27H24F6N6O2
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.19
• IUPAC Name: 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• SMILES: Nc1nc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)ccc1C(F)F
• InChI: InChI=1S/C27H24F6N6O2/c28-19-10-17-14(9-18(19)20-5-4-16(23(29)30)24(34)37-20)6-7-39(26(17)41)12-13-2-1-3-15(8-13)36-21-11-35-38-25(40)22(21)27(31,32)33/h4-7,9-11,13,15,23H,1-3,8,12H2,(H2,34,37)(H2,36,38,40)/t13-,15+/m1/s1
• InChIKey: ALGHHYHTYGBTDN-HIFRSBDPSA-N
• XLogP: 5.50
• TPSA: 118.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 169118532) is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

What is the SMILES notation for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The canonical SMILES for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is Nc1nc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)ccc1C(F)F.

What is the InChIKey of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The InChIKey is ALGHHYHTYGBTDN-HIFRSBDPSA-N. The full InChI is InChI=1S/C27H24F6N6O2/c28-19-10-17-14(9-18(19)20-5-4-16(23(29)30)24(34)37-20)6-7-39(26(17)41)12-13-2-1-3-15(8-13)36-21-11-35-38-25(40)22(21)27(31,32)33/h4-7,9-11,13,15,23H,1-3,8,12H2,(H2,34,37)(H2,36,38,40)/t13-,15+/m1/s1.

What are the key properties of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 578.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169118532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).