5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H38F3N5O3S — CID 175977669

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 175977669) has the molecular formula C35H38F3N5O3S and a molecular weight of 665.78 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 175977669
• Molecular Formula: C35H38F3N5O3S
• Molecular Weight: 665.78 g/mol
• Exact Mass: 665.26
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CC[S@@](=O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H38F3N5O3S/c1-2-24-27(37)6-5-21-13-23(44)14-25(28(21)24)30-29(38)31-26(16-39-30)32(42-10-3-7-34(18-42)9-12-47(45)20-34)41-33(40-31)46-19-35-8-4-11-43(35)17-22(36)15-35/h5-6,13-14,16,22,44H,2-4,7-12,15,17-20H2,1H3/t22-,34+,35+,47-/m1/s1
• InChIKey: BNEILJGVDCPHOT-USWNRTMVSA-N
• XLogP: 6.09
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 175977669) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@]6(CC[S@@](=O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is BNEILJGVDCPHOT-USWNRTMVSA-N. The full InChI is InChI=1S/C35H38F3N5O3S/c1-2-24-27(37)6-5-21-13-23(44)14-25(28(21)24)30-29(38)31-26(16-39-30)32(42-10-3-7-34(18-42)9-12-47(45)20-34)41-33(40-31)46-19-35-8-4-11-43(35)17-22(36)15-35/h5-6,13-14,16,22,44H,2-4,7-12,15,17-20H2,1H3/t22-,34+,35+,47-/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 665.78 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S,5S)-2-oxo-2λ4-thia-9-azaspiro[4.5]decan-9-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 175977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).