tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H30FN7O3 — CID 157021470

IUPACtert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30FN7O3/c1-25(2,3)36-24(35)33-16-6-8-19(33)22(26)20(10-16)32(4)23-27-13-18(30-31-23)17-7-5-14(9-21(17)34)15-11-28-29-12-15/h5,7,9,11-13,16,19-20,22,34H,6,8,10H2,1-4H3,(H,28,29)/t16-,19+,20-,22+/m1/s1
InChIKeyDBRBJTQYIHAACC-QEMXTEJRSA-N
MW495.56 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 157021470) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID157021470
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C25H30FN7O3/c1-25(2,3)36-24(35)33-16-6-8-19(33)22(26)20(10-16)32(4)23-27-13-18(30-31-23)17-7-5-14(9-21(17)34)15-11-28-29-12-15/h5,7,9,11-13,16,19-20,22,34H,6,8,10H2,1-4H3,(H,28,29)/t16-,19+,20-,22+/m1/s1
InChIKeyDBRBJTQYIHAACC-QEMXTEJRSA-N
XLogP3.95
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 157021470) is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DBRBJTQYIHAACC-QEMXTEJRSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-25(2,3)36-24(35)33-16-6-8-19(33)22(26)20(10-16)32(4)23-27-13-18(30-31-23)17-7-5-14(9-21(17)34)15-11-28-29-12-15/h5,7,9,11-13,16,19-20,22,34H,6,8,10H2,1-4H3,(H,28,29)/t16-,19+,20-,22+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 157021470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).