(3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol

C33H33F6N5O3 — CID 167468758

About (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol

(3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol (PubChem CID 167468758) has the molecular formula C33H33F6N5O3 and a molecular weight of 661.65 g/mol. Its IUPAC name is (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol
• PubChem CID: 167468758
• Molecular Formula: C33H33F6N5O3
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.25
• IUPAC Name: (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](O)C[C@H](C(F)(F)F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H33F6N5O3/c1-2-22-25(35)5-4-17-8-20(45)10-23(26(17)22)28-27(36)29-24(12-40-28)30(43-13-18(33(37,38)39)9-21(46)15-43)42-31(41-29)47-16-32-6-3-7-44(32)14-19(34)11-32/h4-5,8,10,12,18-19,21,45-46H,2-3,6-7,9,11,13-16H2,1H3/t18-,19+,21+,32-/m0/s1
• InChIKey: AGXGWDBPVJGYMB-NWXPOEFQSA-N
• XLogP: 6.10
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol?

The IUPAC name of (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol (CID 167468758) is (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol.

What is the SMILES notation for (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol?

The canonical SMILES for (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](O)C[C@H](C(F)(F)F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol?

The InChIKey is AGXGWDBPVJGYMB-NWXPOEFQSA-N. The full InChI is InChI=1S/C33H33F6N5O3/c1-2-22-25(35)5-4-17-8-20(45)10-23(26(17)22)28-27(36)29-24(12-40-28)30(43-13-18(33(37,38)39)9-21(46)15-43)42-31(41-29)47-16-32-6-3-7-44(32)14-19(34)11-32/h4-5,8,10,12,18-19,21,45-46H,2-3,6-7,9,11,13-16H2,1H3/t18-,19+,21+,32-/m0/s1.

What are the key properties of (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol?

(3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol has a molecular weight of 661.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-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]-5-(trifluoromethyl)piperidin-3-ol is sourced from PubChem (CID 167468758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).