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

C27H21F8N5O2 — CID 169118152

IUPAC4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(C[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
InChIInChI=1S/C27H21F8N5O2/c28-20-7-18-17(6-19(20)23-36-9-16(10-37-23)26(30,31)32)21(29)12-40(25(18)42)11-14-3-1-2-13(4-14)5-15-8-38-39-24(41)22(15)27(33,34)35/h6-10,12-14H,1-5,11H2,(H,39,41)/t13-,14+/m0/s1
InChIKeyDVOROVHLVDPGLB-UONOGXRCSA-N
MW599.48 g/mol
LogP5.91
Rot. Bonds5

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

4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118152) has the molecular formula C27H21F8N5O2 and a molecular weight of 599.48 g/mol. Its IUPAC name is 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118152
Molecular FormulaC27H21F8N5O2
Molecular Weight599.48 g/mol
Exact Mass599.16
IUPAC Name4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(C[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
InChIInChI=1S/C27H21F8N5O2/c28-20-7-18-17(6-19(20)23-36-9-16(10-37-23)26(30,31)32)21(29)12-40(25(18)42)11-14-3-1-2-13(4-14)5-15-8-38-39-24(41)22(15)27(33,34)35/h6-10,12-14H,1-5,11H2,(H,39,41)/t13-,14+/m0/s1
InChIKeyDVOROVHLVDPGLB-UONOGXRCSA-N
XLogP5.91
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118152) is 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(C[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F.
What is the InChIKey of 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is DVOROVHLVDPGLB-UONOGXRCSA-N. The full InChI is InChI=1S/C27H21F8N5O2/c28-20-7-18-17(6-19(20)23-36-9-16(10-37-23)26(30,31)32)21(29)12-40(25(18)42)11-14-3-1-2-13(4-14)5-15-8-38-39-24(41)22(15)27(33,34)35/h6-10,12-14H,1-5,11H2,(H,39,41)/t13-,14+/m0/s1.
What are the key properties of 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 599.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).