(5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione

C35H34F3N9O3 — CID 175977632

About (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione

(5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione (PubChem CID 175977632) has the molecular formula C35H34F3N9O3 and a molecular weight of 685.71 g/mol. Its IUPAC name is (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 175977632
• Molecular Formula: C35H34F3N9O3
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.27
• IUPAC Name: (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCc1c(F)ccc2cc3[nH]ncc3c(-c3ncc4c(N5CCC[C@]6(C5)NC(=O)NC6=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N9O3/c1-2-20-23(37)6-5-18-11-24-21(14-40-45-24)26(25(18)20)29-27(38)28-22(13-39-29)30(46-9-4-8-35(16-46)31(48)43-32(49)44-35)42-33(41-28)50-17-34-7-3-10-47(34)15-19(36)12-34/h5-6,11,13-14,19H,2-4,7-10,12,15-17H2,1H3,(H,40,45)(H2,43,44,48,49)/t19-,34+,35-/m1/s1
• InChIKey: JSCULFYHACMXAE-GGPYJPSZSA-N
• XLogP: 4.70
• TPSA: 141.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione (CID 175977632) is (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione is CCc1c(F)ccc2cc3[nH]ncc3c(-c3ncc4c(N5CCC[C@]6(C5)NC(=O)NC6=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is JSCULFYHACMXAE-GGPYJPSZSA-N. The full InChI is InChI=1S/C35H34F3N9O3/c1-2-20-23(37)6-5-18-11-24-21(14-40-45-24)26(25(18)20)29-27(38)28-22(13-39-29)30(46-9-4-8-35(16-46)31(48)43-32(49)44-35)42-33(41-28)50-17-34-7-3-10-47(34)15-19(36)12-34/h5-6,11,13-14,19H,2-4,7-10,12,15-17H2,1H3,(H,40,45)(H2,43,44,48,49)/t19-,34+,35-/m1/s1.

What are the key properties of (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione?

(5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 685.71 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]indazol-4-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]-1,3,9-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 175977632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).