6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

C25H20F7N7O2 — CID 169118830

IUPAC6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2cnc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-16-6-15-18(7-14(16)21-33-8-13(9-34-21)24(27,28)29)35-11-39(23(15)41)5-4-12-2-1-3-17(12)37-19-10-36-38-22(40)20(19)25(30,31)32/h6-12,17H,1-5H2,(H2,37,38,40)/t12-,17+/m1/s1
InChIKeyGUGXPKFZKAYPLB-PXAZEXFGSA-N
MW583.47 g/mol
LogP4.78
Rot. Bonds6

About 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (PubChem CID 169118830) has the molecular formula C25H20F7N7O2 and a molecular weight of 583.47 g/mol. Its IUPAC name is 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
PubChem CID169118830
Molecular FormulaC25H20F7N7O2
Molecular Weight583.47 g/mol
Exact Mass583.16
IUPAC Name6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2cnc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C25H20F7N7O2/c26-16-6-15-18(7-14(16)21-33-8-13(9-34-21)24(27,28)29)35-11-39(23(15)41)5-4-12-2-1-3-17(12)37-19-10-36-38-22(40)20(19)25(30,31)32/h6-12,17H,1-5H2,(H2,37,38,40)/t12-,17+/m1/s1
InChIKeyGUGXPKFZKAYPLB-PXAZEXFGSA-N
XLogP4.78
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?
The IUPAC name of 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (CID 169118830) is 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is O=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2cnc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?
The InChIKey is GUGXPKFZKAYPLB-PXAZEXFGSA-N. The full InChI is InChI=1S/C25H20F7N7O2/c26-16-6-15-18(7-14(16)21-33-8-13(9-34-21)24(27,28)29)35-11-39(23(15)41)5-4-12-2-1-3-17(12)37-19-10-36-38-22(40)20(19)25(30,31)32/h6-12,17H,1-5H2,(H2,37,38,40)/t12-,17+/m1/s1.
What are the key properties of 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one?
6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one has a molecular weight of 583.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 169118830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).