(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

C29H31F3N6O4 — CID 165117405

About (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one

(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 165117405) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

Molecular Properties

• Compound Name: (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• PubChem CID: 165117405
• Molecular Formula: C29H31F3N6O4
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24
• IUPAC Name: (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• SMILES: C[C@@H]1OC(=O)c2ccc(Nc3cc4c(C(C)(C)N)cnc(OC5CN(C(=O)C6(C(F)(F)F)CC6)C5)c4cn3)nc2[C@H]1C
• InChI: InChI=1S/C29H31F3N6O4/c1-14-15(2)41-25(39)17-5-6-21(37-23(14)17)36-22-9-18-19(10-34-22)24(35-11-20(18)27(3,4)33)42-16-12-38(13-16)26(40)28(7-8-28)29(30,31)32/h5-6,9-11,14-16H,7-8,12-13,33H2,1-4H3,(H,34,36,37)/t14-,15-/m0/s1
• InChIKey: LDCXLYSUDQNUPG-GJZGRUSLSA-N
• XLogP: 4.56
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The IUPAC name of (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 165117405) is (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one.

What is the SMILES notation for (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The canonical SMILES for (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is C[C@@H]1OC(=O)c2ccc(Nc3cc4c(C(C)(C)N)cnc(OC5CN(C(=O)C6(C(F)(F)F)CC6)C5)c4cn3)nc2[C@H]1C.

What is the InChIKey of (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

The InChIKey is LDCXLYSUDQNUPG-GJZGRUSLSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-14-15(2)41-25(39)17-5-6-21(37-23(14)17)36-22-9-18-19(10-34-22)24(35-11-20(18)27(3,4)33)42-16-12-38(13-16)26(40)28(7-8-28)29(30,31)32/h5-6,9-11,14-16H,7-8,12-13,33H2,1-4H3,(H,34,36,37)/t14-,15-/m0/s1.

What are the key properties of (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one?

(7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one has a molecular weight of 584.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-2-[[5-(2-aminopropan-2-yl)-8-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is sourced from PubChem (CID 165117405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).