[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H20F3N7O2 — CID 126748148

IUPAC[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC(Nc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C21H20F3N7O2/c1-33-13-2-3-14(16(8-13)31-27-4-5-28-31)20(32)30-11-12-6-15(17(30)7-12)29-19-10-25-18(9-26-19)21(22,23)24/h2-5,8-10,12,15,17H,6-7,11H2,1H3,(H,26,29)/t12-,15?,17?/m0/s1
InChIKeySFENYALQQRWBNG-VWDMACCTSA-N
MW459.43 g/mol
LogP2.80
Rot. Bonds5

About [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126748148) has the molecular formula C21H20F3N7O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID126748148
Molecular FormulaC21H20F3N7O2
Molecular Weight459.43 g/mol
Exact Mass459.16
IUPAC Name[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC(Nc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
InChIInChI=1S/C21H20F3N7O2/c1-33-13-2-3-14(16(8-13)31-27-4-5-28-31)20(32)30-11-12-6-15(17(30)7-12)29-19-10-25-18(9-26-19)21(22,23)24/h2-5,8-10,12,15,17H,6-7,11H2,1H3,(H,26,29)/t12-,15?,17?/m0/s1
InChIKeySFENYALQQRWBNG-VWDMACCTSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126748148) is [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc(C(=O)N2C[C@H]3CC(Nc4cnc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1.
What is the InChIKey of [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is SFENYALQQRWBNG-VWDMACCTSA-N. The full InChI is InChI=1S/C21H20F3N7O2/c1-33-13-2-3-14(16(8-13)31-27-4-5-28-31)20(32)30-11-12-6-15(17(30)7-12)29-19-10-25-18(9-26-19)21(22,23)24/h2-5,8-10,12,15,17H,6-7,11H2,1H3,(H,26,29)/t12-,15?,17?/m0/s1.
What are the key properties of [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 459.43 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(triazol-2-yl)phenyl]-[(4S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126748148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).