4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C31H27F4N5O2 — CID 177379418

About 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 177379418) has the molecular formula C31H27F4N5O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 177379418
• Molecular Formula: C31H27F4N5O2
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.26
• IUPAC Name: 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C([2H])([2H])N(c1nc(OC([2H])([2H])C23CCC([2H])([2H])N2C[C@]([2H])(F)C3)nc2c(F)c(-c3cc(O)cc4ccc(F)c(C#C)c34)ncc12)[C@H]1C[C@@H]1F
• InChI: InChI=1S/C31H27F4N5O2/c1-3-19-22(33)6-5-16-9-18(41)10-20(25(16)19)27-26(35)28-21(13-36-27)29(39(2)24-11-23(24)34)38-30(37-28)42-15-31-7-4-8-40(31)14-17(32)12-31/h1,5-6,9-10,13,17,23-24,41H,4,7-8,11-12,14-15H2,2H3/t17-,23+,24+,31?/m1/s1/i2D3,8D2,15D2,17D
• InChIKey: FSTLGSBCNBJBQV-GACSFXPGSA-N
• XLogP: 5.31
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 177379418) is 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is [2H]C([2H])([2H])N(c1nc(OC([2H])([2H])C23CCC([2H])([2H])N2C[C@]([2H])(F)C3)nc2c(F)c(-c3cc(O)cc4ccc(F)c(C#C)c34)ncc12)[C@H]1C[C@@H]1F.

What is the InChIKey of 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is FSTLGSBCNBJBQV-GACSFXPGSA-N. The full InChI is InChI=1S/C31H27F4N5O2/c1-3-19-22(33)6-5-16-9-18(41)10-20(25(16)19)27-26(35)28-21(13-36-27)29(39(2)24-11-23(24)34)38-30(37-28)42-15-31-7-4-8-40(31)14-17(32)12-31/h1,5-6,9-10,13,17,23-24,41H,4,7-8,11-12,14-15H2,2H3/t17-,23+,24+,31?/m1/s1/i2D3,8D2,15D2,17D.

What are the key properties of 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 585.63 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(6R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]-(trideuteriomethyl)amino]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 177379418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).