5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C35H37F3N4O3 — CID 171767130

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171767130) has the molecular formula C35H37F3N4O3 and a molecular weight of 618.70 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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171767130
• Molecular Formula: C35H37F3N4O3
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.28
• 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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(C5[C@@H]6CC[C@H]5CC(O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H37F3N4O3/c1-2-24-27(37)7-6-20-12-23(44)13-25(29(20)24)32-30(38)33-26(15-39-32)31(28-18-4-5-19(28)11-22(43)10-18)40-34(41-33)45-17-35-8-3-9-42(35)16-21(36)14-35/h6-7,12-13,15,18-19,21-22,28,43-44H,2-5,8-11,14,16-17H2,1H3/t18-,19+,21-,22?,28?,35+/m1/s1
• InChIKey: UVZYZPXJGIVWQF-IFRDWROVSA-N
• XLogP: 6.61
• TPSA: 91.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171767130) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(C5[C@@H]6CC[C@H]5CC(O)C6)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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is UVZYZPXJGIVWQF-IFRDWROVSA-N. The full InChI is InChI=1S/C35H37F3N4O3/c1-2-24-27(37)7-6-20-12-23(44)13-25(29(20)24)32-30(38)33-26(15-39-32)31(28-18-4-5-19(28)11-22(43)10-18)40-34(41-33)45-17-35-8-3-9-42(35)16-21(36)14-35/h6-7,12-13,15,18-19,21-22,28,43-44H,2-5,8-11,14,16-17H2,1H3/t18-,19+,21-,22?,28?,35+/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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 618.70 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1S,5R)-3-hydroxy-8-bicyclo[3.2.1]octanyl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171767130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).