5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
C35H39F3N6O4S — CID 167468687
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(C5)CN(S(C)(=O)=O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H39F3N6O4S/c1-3-24-27(37)7-6-21-12-23(45)13-25(28(21)24)30-29(38)31-26(15-39-30)32(42-10-4-8-34(17-42)18-44(19-34)49(2,46)47)41-33(40-31)48-20-35-9-5-11-43(35)16-22(36)14-35/h6-7,12-13,15,22,45H,3-5,8-11,14,16-20H2,1-2H3/t22-,35+/m1/s1
InChIKeyZDJRNQJRHCZYPO-DGOBPVDHSA-N
MW696.80 g/mol
LogP5.21
Rot. Bonds7
About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167468687) has the molecular formula C35H39F3N6O4S and a molecular weight of 696.80 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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol |
|---|---|
| PubChem CID | 167468687 |
| Molecular Formula | C35H39F3N6O4S |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.27 |
| 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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol |
| SMILES | CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(C5)CN(S(C)(=O)=O)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12 |
| InChI | InChI=1S/C35H39F3N6O4S/c1-3-24-27(37)7-6-21-12-23(45)13-25(28(21)24)30-29(38)31-26(15-39-30)32(42-10-4-8-34(17-42)18-44(19-34)49(2,46)47)41-33(40-31)48-20-35-9-5-11-43(35)16-22(36)14-35/h6-7,12-13,15,22,45H,3-5,8-11,14,16-20H2,1-2H3/t22-,35+/m1/s1 |
| InChIKey | ZDJRNQJRHCZYPO-DGOBPVDHSA-N |
| XLogP | 5.21 |
| TPSA | 111.99 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 696.80 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167468687) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(C5)CN(S(C)(=O)=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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is ZDJRNQJRHCZYPO-DGOBPVDHSA-N. The full InChI is InChI=1S/C35H39F3N6O4S/c1-3-24-27(37)7-6-21-12-23(45)13-25(28(21)24)30-29(38)31-26(15-39-30)32(42-10-4-8-34(17-42)18-44(19-34)49(2,46)47)41-33(40-31)48-20-35-9-5-11-43(35)16-22(36)14-35/h6-7,12-13,15,22,45H,3-5,8-11,14,16-20H2,1-2H3/t22-,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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 696.80 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-methylsulfonyl-2,8-diazaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167468687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 167468687 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.