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

C26H21F7N6O2 — CID 169118129

IUPAC7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C26H21F7N6O2/c27-18-9-16-14(8-17(18)22-34-10-15(11-35-22)25(28,29)30)5-7-39(24(16)41)6-4-13-2-1-3-19(13)37-20-12-36-38-23(40)21(20)26(31,32)33/h5,7-13,19H,1-4,6H2,(H2,37,38,40)/t13-,19+/m1/s1
InChIKeyMKDYAVXZKGZCGP-YJYMSZOUSA-N
MW582.48 g/mol
LogP5.39
Rot. Bonds6

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

7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118129) has the molecular formula C26H21F7N6O2 and a molecular weight of 582.48 g/mol. Its IUPAC name is 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118129
Molecular FormulaC26H21F7N6O2
Molecular Weight582.48 g/mol
Exact Mass582.16
IUPAC Name7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F
InChIInChI=1S/C26H21F7N6O2/c27-18-9-16-14(8-17(18)22-34-10-15(11-35-22)25(28,29)30)5-7-39(24(16)41)6-4-13-2-1-3-19(13)37-20-12-36-38-23(40)21(20)26(31,32)33/h5,7-13,19H,1-4,6H2,(H2,37,38,40)/t13-,19+/m1/s1
InChIKeyMKDYAVXZKGZCGP-YJYMSZOUSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]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
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
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-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
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312744
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-5-(trifluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
CID 90312745
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
CID 90313324
4'-(2-Aminopyrimidin-5-yl)-3'-fluoro-N-[(1S)-2,2,2-trifluoro-1-methylethyl]biphenyl-2-carboxamide
CID 90313739
US9862707, Example 2
CID 145453067
4-((S)-3-((S)-3-cyclopropyl-3-(2-methylpyrimidin-S-yl)propanamido)-2-(dimethylamino)propyl)-2-fluoro-3-methylbenzamide
CID 165405130
4-((S)-2-(dimethylamino)-3-((R)-3-(2-methylpyrimidin-5-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-N,3-dimethylbenzamide
CID 166025583

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118129) is 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N[C@H]2CCC[C@@H]2CCn2ccc3cc(-c4ncc(C(F)(F)F)cn4)c(F)cc3c2=O)c1C(F)(F)F.
What is the InChIKey of 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is MKDYAVXZKGZCGP-YJYMSZOUSA-N. The full InChI is InChI=1S/C26H21F7N6O2/c27-18-9-16-14(8-17(18)22-34-10-15(11-35-22)25(28,29)30)5-7-39(24(16)41)6-4-13-2-1-3-19(13)37-20-12-36-38-23(40)21(20)26(31,32)33/h5,7-13,19H,1-4,6H2,(H2,37,38,40)/t13-,19+/m1/s1.
What are the key properties of 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 582.48 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).