(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C22H17F4N5O — CID 155618856

IUPAC(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(C[18F])c2)C(=O)c2c(C#Cc3ccc(N)nc3)cnn21
InChIInChI=1S/C22H17F4N5O/c1-13-12-30(17-5-6-18(22(24,25)26)16(8-17)9-23)21(32)20-15(11-29-31(13)20)4-2-14-3-7-19(27)28-10-14/h3,5-8,10-11,13H,9,12H2,1H3,(H2,27,28)/t13-/m0/s1/i23-1
InChIKeyOSGJYIVFYXIVRY-FNIUWUSUSA-N
MW442.41 g/mol
LogP3.97
Rot. Bonds2

About (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 155618856) has the molecular formula C22H17F4N5O and a molecular weight of 442.41 g/mol. Its IUPAC name is (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID155618856
Molecular FormulaC22H17F4N5O
Molecular Weight442.41 g/mol
Exact Mass442.14
IUPAC Name(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(C[18F])c2)C(=O)c2c(C#Cc3ccc(N)nc3)cnn21
InChIInChI=1S/C22H17F4N5O/c1-13-12-30(17-5-6-18(22(24,25)26)16(8-17)9-23)21(32)20-15(11-29-31(13)20)4-2-14-3-7-19(27)28-10-14/h3,5-8,10-11,13H,9,12H2,1H3,(H2,27,28)/t13-/m0/s1/i23-1
InChIKeyOSGJYIVFYXIVRY-FNIUWUSUSA-N
XLogP3.97
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 155618856) is (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(C(F)(F)F)c(C[18F])c2)C(=O)c2c(C#Cc3ccc(N)nc3)cnn21.
What is the InChIKey of (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is OSGJYIVFYXIVRY-FNIUWUSUSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-13-12-30(17-5-6-18(22(24,25)26)16(8-17)9-23)21(32)20-15(11-29-31(13)20)4-2-14-3-7-19(27)28-10-14/h3,5-8,10-11,13H,9,12H2,1H3,(H2,27,28)/t13-/m0/s1/i23-1.
What are the key properties of (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 442.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[2-(6-amino-3-pyridinyl)ethynyl]-5-[3-((18F)fluoromethyl)-4-(trifluoromethyl)phenyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 155618856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).