tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

C15H19FN6O2 — CID 90408514

IUPACtert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FN6O2/c1-9-5-12-11(8-21(9)14(23)24-15(2,3)4)19-20-22(12)13-17-6-10(16)7-18-13/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyLPBDSRWFNMNEAU-VIFPVBQESA-N
MW334.36 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate

tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 90408514) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
PubChem CID90408514
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Nametert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
SMILESC[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H19FN6O2/c1-9-5-12-11(8-21(9)14(23)24-15(2,3)4)19-20-22(12)13-17-6-10(16)7-18-13/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1
InChIKeyLPBDSRWFNMNEAU-VIFPVBQESA-N
XLogP1.88
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate (CID 90408514) is tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LPBDSRWFNMNEAU-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-9-5-12-11(8-21(9)14(23)24-15(2,3)4)19-20-22(12)13-17-6-10(16)7-18-13/h6-7,9H,5,8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 334.36 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 90408514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).