2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde

C32H35FN8O4 — CID 139381206

About 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde

2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde (PubChem CID 139381206) has the molecular formula C32H35FN8O4 and a molecular weight of 614.68 g/mol. Its IUPAC name is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde
• PubChem CID: 139381206
• Molecular Formula: C32H35FN8O4
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.28
• IUPAC Name: 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde
• SMILES: Cn1cc(C2C=CN=C(N3CCn4c5c(c(F)c4C3=O)CCCC5)C2C=O)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
• InChI: InChI=1S/C32H35FN8O4/c1-37-14-19(12-25(31(37)43)35-27-13-20-15-38(21-17-45-18-21)8-11-41(20)36-27)22-6-7-34-30(24(22)16-42)40-10-9-39-26-5-3-2-4-23(26)28(33)29(39)32(40)44/h6-7,12-14,16,21-22,24H,2-5,8-11,15,17-18H2,1H3,(H,35,36)
• InChIKey: PPJUJJPDPIFFGF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 118.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde?

The IUPAC name of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde (CID 139381206) is 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde.

What is the SMILES notation for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde?

The canonical SMILES for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde is Cn1cc(C2C=CN=C(N3CCn4c5c(c(F)c4C3=O)CCCC5)C2C=O)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.

What is the InChIKey of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde?

The InChIKey is PPJUJJPDPIFFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O4/c1-37-14-19(12-25(31(37)43)35-27-13-20-15-38(21-17-45-18-21)8-11-41(20)36-27)22-6-7-34-30(24(22)16-42)40-10-9-39-26-5-3-2-4-23(26)28(33)29(39)32(40)44/h6-7,12-14,16,21-22,24H,2-5,8-11,15,17-18H2,1H3,(H,35,36).

What are the key properties of 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde?

2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde has a molecular weight of 614.68 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]-3,4-dihydropyridine-3-carbaldehyde is sourced from PubChem (CID 139381206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).