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

C28H31FN6O4 — CID 165117803

About (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (PubChem CID 165117803) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• PubChem CID: 165117803
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one
• SMILES: CC[C@@H](N)c1cnc(OC2CN(C(=O)[C@@H]3CC3F)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12
• InChI: InChI=1S/C28H31FN6O4/c1-4-22(30)19-9-32-26(39-15-11-35(12-15)27(36)18-7-21(18)29)20-10-31-24(8-17(19)20)33-23-6-5-16-25(34-23)13(2)14(3)38-28(16)37/h5-6,8-10,13-15,18,21-22H,4,7,11-12,30H2,1-3H3,(H,31,33,34)/t13-,14-,18+,21?,22+/m0/s1
• InChIKey: ATIXFWBQMADZOR-DQJPMKCOSA-N
• XLogP: 3.79
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one (CID 165117803) is (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]oxy-2,7-naphthyridin-3-yl]amino]-7,8-dimethyl-7,8-dihydropyrano[4,3-b]pyridin-5-one is CC[C@@H](N)c1cnc(OC2CN(C(=O)[C@@H]3CC3F)C2)c2cnc(Nc3ccc4c(n3)[C@@H](C)[C@H](C)OC4=O)cc12.

What is the InChIKey of (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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 ATIXFWBQMADZOR-DQJPMKCOSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-4-22(30)19-9-32-26(39-15-11-35(12-15)27(36)18-7-21(18)29)20-10-31-24(8-17(19)20)33-23-6-5-16-25(34-23)13(2)14(3)38-28(16)37/h5-6,8-10,13-15,18,21-22H,4,7,11-12,30H2,1-3H3,(H,31,33,34)/t13-,14-,18+,21?,22+/m0/s1.

What are the key properties of (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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 534.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R)-2-[[5-[(1R)-1-aminopropyl]-8-[1-[(1S)-2-fluorocyclopropanecarbonyl]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 165117803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).