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

C28H35FN6O4 — CID 154677133

IUPACtert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C28H35FN6O4/c1-28(2,3)39-27(36)35-19-7-9-22(35)26(29)23(11-19)34(4)25-15-30-21(14-31-25)20-8-6-17(18-12-32-33-13-18)10-24(20)38-16-37-5/h6,8,10,12-15,19,22-23,26H,7,9,11,16H2,1-5H3,(H,32,33)/t19-,22+,23-,26+/m1/s1
InChIKeyGRZQMTGLQINGKG-KRLMVVBNSA-N
MW538.62 g/mol
LogP4.83
Rot. Bonds7

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

tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154677133) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154677133
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Nametert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C28H35FN6O4/c1-28(2,3)39-27(36)35-19-7-9-22(35)26(29)23(11-19)34(4)25-15-30-21(14-31-25)20-8-6-17(18-12-32-33-13-18)10-24(20)38-16-37-5/h6,8,10,12-15,19,22-23,26H,7,9,11,16H2,1-5H3,(H,32,33)/t19-,22+,23-,26+/m1/s1
InChIKeyGRZQMTGLQINGKG-KRLMVVBNSA-N
XLogP4.83
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154677133) is tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-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-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2cn[nH]c2)ccc1-c1cnc(N(C)[C@@H]2C[C@H]3CC[C@@H]([C@@H]2F)N3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GRZQMTGLQINGKG-KRLMVVBNSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-28(2,3)39-27(36)35-19-7-9-22(35)26(29)23(11-19)34(4)25-15-30-21(14-31-25)20-8-6-17(18-12-32-33-13-18)10-24(20)38-16-37-5/h6,8,10,12-15,19,22-23,26H,7,9,11,16H2,1-5H3,(H,32,33)/t19-,22+,23-,26+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 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-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154677133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).