tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C23H30FN5O4 — CID 142587532

IUPACtert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H30FN5O4/c1-15-5-7-16(8-6-15)11-28-21(31)29-18(20(30)26-10-9-17(24)12-26)13-27(14-19(29)25-28)22(32)33-23(2,3)4/h5-8,17-18H,9-14H2,1-4H3/t17-,18?/m0/s1
InChIKeyQNRJQYNOSLSHDG-ZENAZSQFSA-N
MW459.52 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 142587532) has the molecular formula C23H30FN5O4 and a molecular weight of 459.52 g/mol. Its IUPAC name is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID142587532
Molecular FormulaC23H30FN5O4
Molecular Weight459.52 g/mol
Exact Mass459.23
IUPAC Nametert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H30FN5O4/c1-15-5-7-16(8-6-15)11-28-21(31)29-18(20(30)26-10-9-17(24)12-26)13-27(14-19(29)25-28)22(32)33-23(2,3)4/h5-8,17-18H,9-14H2,1-4H3/t17-,18?/m0/s1
InChIKeyQNRJQYNOSLSHDG-ZENAZSQFSA-N
XLogP2.26
TPSA89.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 142587532) is tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is Cc1ccc(Cn2nc3n(c2=O)C(C(=O)N2CC[C@H](F)C2)CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is QNRJQYNOSLSHDG-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H30FN5O4/c1-15-5-7-16(8-6-15)11-28-21(31)29-18(20(30)26-10-9-17(24)12-26)13-27(14-19(29)25-28)22(32)33-23(2,3)4/h5-8,17-18H,9-14H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3S)-3-fluoropyrrolidine-1-carbonyl]-2-[(4-methylphenyl)methyl]-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 142587532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).