[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

C20H20FN5O — CID 164695238

IUPAC[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2Cc3nnc(C4CC4)n3[C@@H](C)C2)c2ccc(F)cc2n1
InChIInChI=1S/C20H20FN5O/c1-11-7-16(15-6-5-14(21)8-17(15)22-11)20(27)25-9-12(2)26-18(10-25)23-24-19(26)13-3-4-13/h5-8,12-13H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPVDJGWUPBVKGRT-LBPRGKRZSA-N
MW365.41 g/mol
LogP3.37
Rot. Bonds2

About [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone

[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (PubChem CID 164695238) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
PubChem CID164695238
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2Cc3nnc(C4CC4)n3[C@@H](C)C2)c2ccc(F)cc2n1
InChIInChI=1S/C20H20FN5O/c1-11-7-16(15-6-5-14(21)8-17(15)22-11)20(27)25-9-12(2)26-18(10-25)23-24-19(26)13-3-4-13/h5-8,12-13H,3-4,9-10H2,1-2H3/t12-/m0/s1
InChIKeyPVDJGWUPBVKGRT-LBPRGKRZSA-N
XLogP3.37
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The IUPAC name of [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone (CID 164695238) is [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The canonical SMILES for [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2Cc3nnc(C4CC4)n3[C@@H](C)C2)c2ccc(F)cc2n1.
What is the InChIKey of [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
The InChIKey is PVDJGWUPBVKGRT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-11-7-16(15-6-5-14(21)8-17(15)22-11)20(27)25-9-12(2)26-18(10-25)23-24-19(26)13-3-4-13/h5-8,12-13H,3-4,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone?
[(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone has a molecular weight of 365.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-cyclopropyl-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 164695238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).