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

C26H21F7N6O2 — CID 169118157

IUPAC6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
InChIInChI=1S/C26H21F7N6O2/c27-18-6-16-15(5-17(18)23-34-7-13(8-35-23)22(29)30)19(28)11-39(25(16)41)10-12-2-1-3-14(4-12)37-20-9-36-38-24(40)21(20)26(31,32)33/h5-9,11-12,14,22H,1-4,10H2,(H2,37,38,40)/t12-,14+/m1/s1
InChIKeyOAFJZBZSMHEDRK-OCCSQVGLSA-N
MW582.48 g/mol
LogP5.45
Rot. Bonds6

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

6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 169118157) has the molecular formula C26H21F7N6O2 and a molecular weight of 582.48 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
PubChem CID169118157
Molecular FormulaC26H21F7N6O2
Molecular Weight582.48 g/mol
Exact Mass582.16
IUPAC Name6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F
InChIInChI=1S/C26H21F7N6O2/c27-18-6-16-15(5-17(18)23-34-7-13(8-35-23)22(29)30)19(28)11-39(25(16)41)10-12-2-1-3-14(4-12)37-20-9-36-38-24(40)21(20)26(31,32)33/h5-9,11-12,14,22H,1-4,10H2,(H2,37,38,40)/t12-,14+/m1/s1
InChIKeyOAFJZBZSMHEDRK-OCCSQVGLSA-N
XLogP5.45
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
N-[cis-4-(4-dimethylamino-5-methyl-pyrimidin-2-ylamino)-cyclohexylmethyl]-3,5-bistrifluoromethyl-benzamide
CID 15987265
N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3-(trifluoromethyl)benzamide
CID 45485002
N-(((cis)-4-(5-methyl-4-(methylamino)pyrimidin-2-ylamino)cyclohexyl)methyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485004
N-(((cis)-4-(4-amino-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,5-bis(trifluoromethyl)benzamide
CID 45485043
4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124220829
4-[[3,4-difluoro-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955367
4-[[3-[4-(5-bromopyrimidin-2-yl)piperazine-1-carbonyl]-4,5-difluorophenyl]methyl]-2H-phthalazin-1-one
CID 145956224
4-[[3,4-difluoro-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145977464
4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25002232

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The IUPAC name of 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 169118157) is 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is O=c1[nH]ncc(N[C@H]2CCC[C@@H](Cn3cc(F)c4cc(-c5ncc(C(F)F)cn5)c(F)cc4c3=O)C2)c1C(F)(F)F.
What is the InChIKey of 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
The InChIKey is OAFJZBZSMHEDRK-OCCSQVGLSA-N. The full InChI is InChI=1S/C26H21F7N6O2/c27-18-6-16-15(5-17(18)23-34-7-13(8-35-23)22(29)30)19(28)11-39(25(16)41)10-12-2-1-3-14(4-12)37-20-9-36-38-24(40)21(20)26(31,32)33/h5-9,11-12,14,22H,1-4,10H2,(H2,37,38,40)/t12-,14+/m1/s1.
What are the key properties of 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?
6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 582.48 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169118157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).