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

C21H17F4N7O — CID 118876750

IUPAC[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C21H17F4N7O/c22-12-6-29-19(30-7-12)18-13(2-1-3-26-18)20(33)32-10-11-4-14(15(32)5-11)31-17-9-27-16(8-28-17)21(23,24)25/h1-3,6-9,11,14-15H,4-5,10H2,(H,28,31)/t11-,14-,15+/m1/s1
InChIKeyZWCQXVPYFBEJQF-DFBGVHRSSA-N
MW459.41 g/mol
LogP3.20
Rot. Bonds4

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

[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118876750) has the molecular formula C21H17F4N7O and a molecular weight of 459.41 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118876750
Molecular FormulaC21H17F4N7O
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Name[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
InChIInChI=1S/C21H17F4N7O/c22-12-6-29-19(30-7-12)18-13(2-1-3-26-18)20(33)32-10-11-4-14(15(32)5-11)31-17-9-27-16(8-28-17)21(23,24)25/h1-3,6-9,11,14-15H,4-5,10H2,(H,28,31)/t11-,14-,15+/m1/s1
InChIKeyZWCQXVPYFBEJQF-DFBGVHRSSA-N
XLogP3.20
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118876750) is [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(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 [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1cccnc1-c1ncc(F)cn1)N1C[C@@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ZWCQXVPYFBEJQF-DFBGVHRSSA-N. The full InChI is InChI=1S/C21H17F4N7O/c22-12-6-29-19(30-7-12)18-13(2-1-3-26-18)20(33)32-10-11-4-14(15(32)5-11)31-17-9-27-16(8-28-17)21(23,24)25/h1-3,6-9,11,14-15H,4-5,10H2,(H,28,31)/t11-,14-,15+/m1/s1.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 459.41 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118876750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).