(1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol

C30H32F3N7O3 — CID 177329997

About (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol

(1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol (PubChem CID 177329997) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol.

Molecular Properties

• Compound Name: (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol
• PubChem CID: 177329997
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol
• SMILES: COC/C(O)=C1/CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(F)cc5[nH]ncc45)ncc23)C1
• InChI: InChI=1S/C30H32F3N7O3/c1-42-15-24(41)17-4-2-6-39(13-17)28-22-11-34-26(20-8-18(31)9-23-21(20)12-35-38-23)25(33)27(22)36-29(37-28)43-16-30-5-3-7-40(30)14-19(32)10-30/h8-9,11-12,19,41H,2-7,10,13-16H2,1H3,(H,35,38)/b24-17+/t19-,30?/m1/s1
• InChIKey: NHUXPCCXZJKTIA-USTMDOGTSA-N
• XLogP: 4.86
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol?

The IUPAC name of (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol (CID 177329997) is (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol.

What is the SMILES notation for (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol?

The canonical SMILES for (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol is COC/C(O)=C1/CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(F)cc5[nH]ncc45)ncc23)C1.

What is the InChIKey of (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol?

The InChIKey is NHUXPCCXZJKTIA-USTMDOGTSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-42-15-24(41)17-4-2-6-39(13-17)28-22-11-34-26(20-8-18(31)9-23-21(20)12-35-38-23)25(33)27(22)36-29(37-28)43-16-30-5-3-7-40(30)14-19(32)10-30/h8-9,11-12,19,41H,2-7,10,13-16H2,1H3,(H,35,38)/b24-17+/t19-,30?/m1/s1.

What are the key properties of (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol?

(1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol has a molecular weight of 595.63 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[1-[8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(6-fluoro-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ylidene]-2-methoxyethanol is sourced from PubChem (CID 177329997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).