N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C17H25F3N4O6S — CID 155842628

About N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155842628) has the molecular formula C17H25F3N4O6S and a molecular weight of 470.47 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842628
• Molecular Formula: C17H25F3N4O6S
• Molecular Weight: 470.47 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(N2CC[C@H]3OCC[C@@]3(CCNS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O4S.C2HF3O2/c1-22-14-9-13(16-11-17-14)19-7-3-12-15(10-19,5-8-23-12)4-6-18-24(2,20)21;3-2(4,5)1(6)7/h9,11-12,18H,3-8,10H2,1-2H3;(H,6,7)/t12-,15+;/m1./s1
• InChIKey: RQXYKKGJEZFQPU-YLCXCWDSSA-N
• XLogP: 1.04
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.47
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 155842628) is N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@H]3OCC[C@@]3(CCNS(C)(=O)=O)C2)ncn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is RQXYKKGJEZFQPU-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H24N4O4S.C2HF3O2/c1-22-14-9-13(16-11-17-14)19-7-3-12-15(10-19,5-8-23-12)4-6-18-24(2,20)21;3-2(4,5)1(6)7/h9,11-12,18H,3-8,10H2,1-2H3;(H,6,7)/t12-,15+;/m1./s1.

What are the key properties of N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.47 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3aS,7aR)-5-(6-methoxypyrimidin-4-yl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).