(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H19F3N4O2 — CID 118876715

IUPAC(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1occc1-c1ccccc1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)18-10-27-19(11-26-18)28-16-8-13-9-17(16)29(12-13)21(30)20-15(6-7-31-20)14-4-2-1-3-5-14/h1-7,10-11,13,16-17H,8-9,12H2,(H,27,28)/t13-,16-,17+/m1/s1
InChIKeyXKLKDUSLQXURCP-XYPHTWIQSA-N
MW428.41 g/mol
LogP4.47
Rot. Bonds4

About (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118876715) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118876715
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1occc1-c1ccccc1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)18-10-27-19(11-26-18)28-16-8-13-9-17(16)29(12-13)21(30)20-15(6-7-31-20)14-4-2-1-3-5-14/h1-7,10-11,13,16-17H,8-9,12H2,(H,27,28)/t13-,16-,17+/m1/s1
InChIKeyXKLKDUSLQXURCP-XYPHTWIQSA-N
XLogP4.47
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118876715) is (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1occc1-c1ccccc1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2.
What is the InChIKey of (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is XKLKDUSLQXURCP-XYPHTWIQSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)18-10-27-19(11-26-18)28-16-8-13-9-17(16)29(12-13)21(30)20-15(6-7-31-20)14-4-2-1-3-5-14/h1-7,10-11,13,16-17H,8-9,12H2,(H,27,28)/t13-,16-,17+/m1/s1.
What are the key properties of (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 428.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylfuran-2-yl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118876715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).