(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H18F3N7O — CID 118867985

IUPAC(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ncccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-10-29-17(11-28-16)30-14-9-12-4-5-15(14)31(12)20(32)18-13(3-1-6-25-18)19-26-7-2-8-27-19/h1-3,6-8,10-12,14-15H,4-5,9H2,(H,29,30)/t12-,14-,15+/m1/s1
InChIKeyMABZEEHFJLYAKN-YUELXQCFSA-N
MW441.42 g/mol
LogP3.20
Rot. Bonds4

About (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118867985) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118867985
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ncccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C21H18F3N7O/c22-21(23,24)16-10-29-17(11-28-16)30-14-9-12-4-5-15(14)31(12)20(32)18-13(3-1-6-25-18)19-26-7-2-8-27-19/h1-3,6-8,10-12,14-15H,4-5,9H2,(H,29,30)/t12-,14-,15+/m1/s1
InChIKeyMABZEEHFJLYAKN-YUELXQCFSA-N
XLogP3.20
TPSA96.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118867985) is (3-pyrimidin-2-yl-2-pyridinyl)-[(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 (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ncccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is MABZEEHFJLYAKN-YUELXQCFSA-N. The full InChI is InChI=1S/C21H18F3N7O/c22-21(23,24)16-10-29-17(11-28-16)30-14-9-12-4-5-15(14)31(12)20(32)18-13(3-1-6-25-18)19-26-7-2-8-27-19/h1-3,6-8,10-12,14-15H,4-5,9H2,(H,29,30)/t12-,14-,15+/m1/s1.
What are the key properties of (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 441.42 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 (3-pyrimidin-2-yl-2-pyridinyl)-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118867985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).