3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one

C24H19F8N7O3 — CID 170052739

About 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one

3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one (PubChem CID 170052739) has the molecular formula C24H19F8N7O3 and a molecular weight of 605.45 g/mol. Its IUPAC name is 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one
• PubChem CID: 170052739
• Molecular Formula: C24H19F8N7O3
• Molecular Weight: 605.45 g/mol
• Exact Mass: 605.14
• IUPAC Name: 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one
• SMILES: O=c1[nH]ncc(N[C@H](CCCn2cnc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
• InChI: InChI=1S/C24H19F8N7O3/c25-15-4-14-16(5-13(15)20-33-6-11(7-34-20)19(26)27)35-10-39(22(14)41)3-1-2-12(9-42-23(28)29)37-17-8-36-38-21(40)18(17)24(30,31)32/h4-8,10,12,19,23H,1-3,9H2,(H2,37,38,40)/t12-/m1/s1
• InChIKey: XFRWBQOSHDWGAW-GFCCVEGCSA-N
• XLogP: 4.53
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one?

The IUPAC name of 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one (CID 170052739) is 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one.

What is the SMILES notation for 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one?

The canonical SMILES for 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one is O=c1[nH]ncc(N[C@H](CCCn2cnc3cc(-c4ncc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F.

What is the InChIKey of 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one?

The InChIKey is XFRWBQOSHDWGAW-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H19F8N7O3/c25-15-4-14-16(5-13(15)20-33-6-11(7-34-20)19(26)27)35-10-39(22(14)41)3-1-2-12(9-42-23(28)29)37-17-8-36-38-21(40)18(17)24(30,31)32/h4-8,10,12,19,23H,1-3,9H2,(H2,37,38,40)/t12-/m1/s1.

What are the key properties of 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one?

3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one has a molecular weight of 605.45 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 170052739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).