[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H20F3N7O2 — CID 90411534

IUPAC[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1
InChIInChI=1S/C21H20F3N7O2/c1-33-13-3-5-16(31-27-6-7-28-31)14(9-13)20(32)30-12-2-4-17(30)15(8-12)29-19-11-25-18(10-26-19)21(22,23)24/h3,5-7,9-12,15,17H,2,4,8H2,1H3,(H,26,29)/t12-,15-,17+/m1/s1
InChIKeyLQPPOVHHSVJDQQ-VMGRFDJRSA-N
MW459.43 g/mol
LogP2.94
Rot. Bonds5

About [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411534) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411534
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1
InChIInChI=1S/C21H20F3N7O2/c1-33-13-3-5-16(31-27-6-7-28-31)14(9-13)20(32)30-12-2-4-17(30)15(8-12)29-19-11-25-18(10-26-19)21(22,23)24/h3,5-7,9-12,15,17H,2,4,8H2,1H3,(H,26,29)/t12-,15-,17+/m1/s1
InChIKeyLQPPOVHHSVJDQQ-VMGRFDJRSA-N
XLogP2.94
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411534) is [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c1.
What is the InChIKey of [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is LQPPOVHHSVJDQQ-VMGRFDJRSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-33-13-3-5-16(31-27-6-7-28-31)14(9-13)20(32)30-12-2-4-17(30)15(8-12)29-19-11-25-18(10-26-19)21(22,23)24/h3,5-7,9-12,15,17H,2,4,8H2,1H3,(H,26,29)/t12-,15-,17+/m1/s1.
What are the key properties of [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 459.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).