6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine

C19H20F5N5O3 — CID 171929221

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine (PubChem CID 171929221) has the molecular formula C19H20F5N5O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine.

Molecular Properties

• Compound Name: 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
• PubChem CID: 171929221
• Molecular Formula: C19H20F5N5O3
• Molecular Weight: 461.39 g/mol
• Exact Mass: 461.15
• IUPAC Name: 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine
• SMILES: N[C@@H](c1ccccn1)C(F)(F)F.O=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1
• InChI: InChI=1S/C12H13F2N3O3.C7H7F3N2/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;8-7(9,10)6(11)5-3-1-2-4-12-5/h3,7H,1-2,4-6H2,(H,18,19);1-4,6H,11H2/t;6-/m.0/s1
• InChIKey: IGHKOFGQFRAMNG-ZCMDIHMWSA-N
• XLogP: 3.06
• TPSA: 114.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?

The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine (CID 171929221) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine.

What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?

The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine is N[C@@H](c1ccccn1)C(F)(F)F.O=C(O)c1cnc(N2CC(F)(F)C2)c(OCC2CC2)n1.

What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?

The InChIKey is IGHKOFGQFRAMNG-ZCMDIHMWSA-N. The full InChI is InChI=1S/C12H13F2N3O3.C7H7F3N2/c13-12(14)5-17(6-12)9-10(20-4-7-1-2-7)16-8(3-15-9)11(18)19;8-7(9,10)6(11)5-3-1-2-4-12-5/h3,7H,1-2,4-6H2,(H,18,19);1-4,6H,11H2/t;6-/m.0/s1.

What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine?

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine has a molecular weight of 461.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylic acid;(1S)-2,2,2-trifluoro-1-pyridin-2-ylethanamine is sourced from PubChem (CID 171929221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).