6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C27H27F5N6O2 — CID 176649956

About 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176649956) has the molecular formula C27H27F5N6O2 and a molecular weight of 562.54 g/mol. Its IUPAC name is 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 176649956
• Molecular Formula: C27H27F5N6O2
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.21
• IUPAC Name: 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(C)(C)C)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C27H27F5N6O2/c1-14(36-21-12-35-37-24(39)22(21)27(30,31)32)7-17(28)13-38-6-5-15-8-19(20(29)9-18(15)25(38)40)23-33-10-16(11-34-23)26(2,3)4/h5-6,8-12,14,17H,7,13H2,1-4H3,(H2,36,37,39)/t14-,17-/m0/s1
• InChIKey: YMDWELXRCOVPRD-YOEHRIQHSA-N
• XLogP: 5.23
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176649956) is 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ncc(C(C)(C)C)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is YMDWELXRCOVPRD-YOEHRIQHSA-N. The full InChI is InChI=1S/C27H27F5N6O2/c1-14(36-21-12-35-37-24(39)22(21)27(30,31)32)7-17(28)13-38-6-5-15-8-19(20(29)9-18(15)25(38)40)23-33-10-16(11-34-23)26(2,3)4/h5-6,8-12,14,17H,7,13H2,1-4H3,(H2,36,37,39)/t14-,17-/m0/s1.

What are the key properties of 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 562.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-tert-butylpyrimidin-2-yl)-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).