N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

C23H29F3N6O4 — CID 171558029

About N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558029) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

• Compound Name: N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• PubChem CID: 171558029
• Molecular Formula: C23H29F3N6O4
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1cnc(C2CCNCC2)cn1
• InChI: InChI=1S/C23H29F3N6O4/c1-22(2)35-20-15(31-18-9-28-8-17(32-18)23(24,25)26)11-33-16(21(20)36-22)12-34-19-10-29-14(7-30-19)13-3-5-27-6-4-13/h7-10,13,15-16,20-21,27H,3-6,11-12H2,1-2H3,(H,31,32)/t15-,16+,20+,21-/m0/s1
• InChIKey: NOHQBIBGZIIQCN-HDIOYNLWSA-N
• XLogP: 2.53
• TPSA: 112.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The IUPAC name of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine (CID 171558029) is N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine.

What is the SMILES notation for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The canonical SMILES for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1cnc(C2CCNCC2)cn1.

What is the InChIKey of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

The InChIKey is NOHQBIBGZIIQCN-HDIOYNLWSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-22(2)35-20-15(31-18-9-28-8-17(32-18)23(24,25)26)11-33-16(21(20)36-22)12-34-19-10-29-14(7-30-19)13-3-5-27-6-4-13/h7-10,13,15-16,20-21,27H,3-6,11-12H2,1-2H3,(H,31,32)/t15-,16+,20+,21-/m0/s1.

What are the key properties of N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine?

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 510.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).