methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate

C33H34F3N5O5 — CID 171767200

About methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 171767200) has the molecular formula C33H34F3N5O5 and a molecular weight of 637.66 g/mol. Its IUPAC name is methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 171767200
• Molecular Formula: C33H34F3N5O5
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.25
• IUPAC Name: methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](O)C[C@H]5C(=O)OC)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H34F3N5O5/c1-3-21-24(35)6-5-17-9-19(42)10-22(26(17)21)28-27(36)29-23(13-37-28)30(41-15-20(43)11-25(41)31(44)45-2)39-32(38-29)46-16-33-7-4-8-40(33)14-18(34)12-33/h5-6,9-10,13,18,20,25,42-43H,3-4,7-8,11-12,14-16H2,1-2H3/t18-,20-,25+,33+/m1/s1
• InChIKey: WAFUBYCYGXMMED-BDMNYEIVSA-N
• XLogP: 4.46
• TPSA: 121.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate (CID 171767200) is methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](O)C[C@H]5C(=O)OC)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is WAFUBYCYGXMMED-BDMNYEIVSA-N. The full InChI is InChI=1S/C33H34F3N5O5/c1-3-21-24(35)6-5-17-9-19(42)10-22(26(17)21)28-27(36)29-23(13-37-28)30(41-15-20(43)11-25(41)31(44)45-2)39-32(38-29)46-16-33-7-4-8-40(33)14-18(34)12-33/h5-6,9-10,13,18,20,25,42-43H,3-4,7-8,11-12,14-16H2,1-2H3/t18-,20-,25+,33+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 637.66 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 171767200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).