tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C28H35F3N6O6 — CID 171557132

About tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 171557132) has the molecular formula C28H35F3N6O6 and a molecular weight of 608.62 g/mol. Its IUPAC name is tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 171557132
• Molecular Formula: C28H35F3N6O6
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.26
• IUPAC Name: tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCc2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)ccc21
• InChI: InChI=1S/C28H35F3N6O6/c1-26(2,3)43-25(39)37-10-6-7-15-18(37)9-8-16(34-15)24(38)33-11-19-23-22(41-27(4,5)42-23)17(14-40-19)35-21-13-32-12-20(36-21)28(29,30)31/h8-9,12-13,17,19,22-23H,6-7,10-11,14H2,1-5H3,(H,33,38)(H,35,36)/t17-,19+,22+,23-/m0/s1
• InChIKey: VCKSHZOOSQBQCN-RECSWBGYSA-N
• XLogP: 3.71
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 171557132) is tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2nc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)ccc21.

What is the InChIKey of tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is VCKSHZOOSQBQCN-RECSWBGYSA-N. The full InChI is InChI=1S/C28H35F3N6O6/c1-26(2,3)43-25(39)37-10-6-7-15-18(37)9-8-16(34-15)24(38)33-11-19-23-22(41-27(4,5)42-23)17(14-40-19)35-21-13-32-12-20(36-21)28(29,30)31/h8-9,12-13,17,19,22-23H,6-7,10-11,14H2,1-5H3,(H,33,38)(H,35,36)/t17-,19+,22+,23-/m0/s1.

What are the key properties of tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 608.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoyl]-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 171557132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).