3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one

C22H20F3N5O3S — CID 134268718

IUPAC3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one
SMILESO=C(C1CC1)N1CCN(c2ncc(-c3cc4c(OSC(F)(F)F)cccc4c(=O)[nH]3)cn2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)34-33-18-3-1-2-15-16(18)10-17(28-19(15)31)14-11-26-21(27-12-14)30-8-6-29(7-9-30)20(32)13-4-5-13/h1-3,10-13H,4-9H2,(H,28,31)
InChIKeyXQAVUZUECPIJLV-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.59
Rot. Bonds5

About 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one

3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one (PubChem CID 134268718) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one
PubChem CID134268718
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one
SMILESO=C(C1CC1)N1CCN(c2ncc(-c3cc4c(OSC(F)(F)F)cccc4c(=O)[nH]3)cn2)CC1
InChIInChI=1S/C22H20F3N5O3S/c23-22(24,25)34-33-18-3-1-2-15-16(18)10-17(28-19(15)31)14-11-26-21(27-12-14)30-8-6-29(7-9-30)20(32)13-4-5-13/h1-3,10-13H,4-9H2,(H,28,31)
InChIKeyXQAVUZUECPIJLV-UHFFFAOYSA-N
XLogP3.59
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-methoxyisoquinolin-1-one
CID 150728715
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
piperidin-4-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119827947
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-piperidin-4-ylmethanone
CID 60947880
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569911
cyclopropyl-[4-(2,6-difluorophenyl)piperazin-1-yl]methanone
CID 113081215
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one (CID 134268718) is 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one is O=C(C1CC1)N1CCN(c2ncc(-c3cc4c(OSC(F)(F)F)cccc4c(=O)[nH]3)cn2)CC1.
What is the InChIKey of 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one?
The InChIKey is XQAVUZUECPIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c23-22(24,25)34-33-18-3-1-2-15-16(18)10-17(28-19(15)31)14-11-26-21(27-12-14)30-8-6-29(7-9-30)20(32)13-4-5-13/h1-3,10-13H,4-9H2,(H,28,31).
What are the key properties of 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one?
3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one has a molecular weight of 491.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-5-yl]-5-(trifluoromethylsulfanyloxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 134268718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).