6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C28H27F6N7O3 — CID 170050791

About 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170050791) has the molecular formula C28H27F6N7O3 and a molecular weight of 623.56 g/mol. Its IUPAC name is 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 170050791
• Molecular Formula: C28H27F6N7O3
• Molecular Weight: 623.56 g/mol
• Exact Mass: 623.21
• IUPAC Name: 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: COc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1NC1(C(F)F)CC1
• InChI: InChI=1S/C28H27F6N7O3/c1-14(37-19-12-36-40-24(42)21(19)28(32,33)34)4-3-8-41-9-5-15-10-17(18(29)11-16(15)25(41)43)22-35-13-20(44-2)23(38-22)39-27(6-7-27)26(30)31/h5,9-14,26H,3-4,6-8H2,1-2H3,(H,35,38,39)(H2,37,40,42)/t14-/m0/s1
• InChIKey: QOLBNWOPUDLAND-AWEZNQCLSA-N
• XLogP: 5.20
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.56
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170050791) is 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is COc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1NC1(C(F)F)CC1.

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

The InChIKey is QOLBNWOPUDLAND-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H27F6N7O3/c1-14(37-19-12-36-40-24(42)21(19)28(32,33)34)4-3-8-41-9-5-15-10-17(18(29)11-16(15)25(41)43)22-35-13-20(44-2)23(38-22)39-27(6-7-27)26(30)31/h5,9-14,26H,3-4,6-8H2,1-2H3,(H,35,38,39)(H2,37,40,42)/t14-/m0/s1.

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

6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 623.56 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170050791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).