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

C36H38FN9O3 — CID 71556981

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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)c4ncnn4c2)c1CO)CCCC3
InChIInChI=1S/C36H38FN9O3/c37-25-15-28(29(19-47)32(16-25)45-12-11-44-31-4-2-1-3-23(31)14-33(44)36(45)48)24-13-30(35-39-22-40-46(35)18-24)41-34-6-5-26(17-38-34)42-7-9-43(10-8-42)27-20-49-21-27/h5-6,13-18,22,27,47H,1-4,7-12,19-21H2,(H,38,41)
InChIKeyDJYFHXNYSZEOEI-UHFFFAOYSA-N
MW663.76 g/mol
LogP4.03
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 71556981) has the molecular formula C36H38FN9O3 and a molecular weight of 663.76 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID71556981
Molecular FormulaC36H38FN9O3
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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)c4ncnn4c2)c1CO)CCCC3
InChIInChI=1S/C36H38FN9O3/c37-25-15-28(29(19-47)32(16-25)45-12-11-44-31-4-2-1-3-23(31)14-33(44)36(45)48)24-13-30(35-39-22-40-46(35)18-24)41-34-6-5-26(17-38-34)42-7-9-43(10-8-42)27-20-49-21-27/h5-6,13-18,22,27,47H,1-4,7-12,19-21H2,(H,38,41)
InChIKeyDJYFHXNYSZEOEI-UHFFFAOYSA-N
XLogP4.03
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 71556981) is 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-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)c4ncnn4c2)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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is DJYFHXNYSZEOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN9O3/c37-25-15-28(29(19-47)32(16-25)45-12-11-44-31-4-2-1-3-23(31)14-33(44)36(45)48)24-13-30(35-39-22-40-46(35)18-24)41-34-6-5-26(17-38-34)42-7-9-43(10-8-42)27-20-49-21-27/h5-6,13-18,22,27,47H,1-4,7-12,19-21H2,(H,38,41).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 663.76 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 71556981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).