2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C37H39FN8O3 — CID 71559182

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESO=C1c2cc3c(n2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4c2)c1CO)CCCC3
InChIInChI=1S/C37H39FN8O3/c38-26-17-29(30(21-47)33(18-26)46-14-13-45-32-4-2-1-3-24(32)16-34(45)37(46)48)25-15-31(36-39-7-8-44(36)20-25)41-35-6-5-27(19-40-35)42-9-11-43(12-10-42)28-22-49-23-28/h5-8,15-20,28,47H,1-4,9-14,21-23H2,(H,40,41)
InChIKeySNCBAFVPRXMUSZ-UHFFFAOYSA-N
MW662.77 g/mol
LogP4.63
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71559182) has the molecular formula C37H39FN8O3 and a molecular weight of 662.77 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71559182
Molecular FormulaC37H39FN8O3
Molecular Weight662.77 g/mol
Exact Mass662.31
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESO=C1c2cc3c(n2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4c2)c1CO)CCCC3
InChIInChI=1S/C37H39FN8O3/c38-26-17-29(30(21-47)33(18-26)46-14-13-45-32-4-2-1-3-24(32)16-34(45)37(46)48)25-15-31(36-39-7-8-44(36)20-25)41-35-6-5-27(19-40-35)42-9-11-43(12-10-42)28-22-49-23-28/h5-8,15-20,28,47H,1-4,9-14,21-23H2,(H,40,41)
InChIKeySNCBAFVPRXMUSZ-UHFFFAOYSA-N
XLogP4.63
TPSA103.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.77
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71559182) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is O=C1c2cc3c(n2CCN1c1cc(F)cc(-c2cc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4nccn4c2)c1CO)CCCC3.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is SNCBAFVPRXMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O3/c38-26-17-29(30(21-47)33(18-26)46-14-13-45-32-4-2-1-3-24(32)16-34(45)37(46)48)25-15-31(36-39-7-8-44(36)20-25)41-35-6-5-27(19-40-35)42-9-11-43(12-10-42)28-22-49-23-28/h5-8,15-20,28,47H,1-4,9-14,21-23H2,(H,40,41).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 662.77 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]imidazo[1,2-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71559182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).