5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one

C35H40FN9O4 — CID 166175771

IUPAC5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c6c(c(F)c5C4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H40FN9O4/c1-21-15-42(24-18-49-19-24)11-12-43(21)23-7-8-30(38-14-23)40-28-13-22(16-41(2)34(28)47)25-9-10-37-33(27(25)17-46)44-20-39-45-29-6-4-3-5-26(29)31(36)32(45)35(44)48/h7-10,13-14,16,21,24,39,46H,3-6,11-12,15,17-20H2,1-2H3,(H,38,40)/t21-/m0/s1
InChIKeyFGDQXHPYOLFGEF-NRFANRHFSA-N
MW669.76 g/mol
LogP2.97
Rot. Bonds7

About 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one

5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one (PubChem CID 166175771) has the molecular formula C35H40FN9O4 and a molecular weight of 669.76 g/mol. Its IUPAC name is 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one.

Molecular Properties

Compound Name5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
PubChem CID166175771
Molecular FormulaC35H40FN9O4
Molecular Weight669.76 g/mol
Exact Mass669.32
IUPAC Name5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c6c(c(F)c5C4=O)CCCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H40FN9O4/c1-21-15-42(24-18-49-19-24)11-12-43(21)23-7-8-30(38-14-23)40-28-13-22(16-41(2)34(28)47)25-9-10-37-33(27(25)17-46)44-20-39-45-29-6-4-3-5-26(29)31(36)32(45)35(44)48/h7-10,13-14,16,21,24,39,46H,3-6,11-12,15,17-20H2,1-2H3,(H,38,40)/t21-/m0/s1
InChIKeyFGDQXHPYOLFGEF-NRFANRHFSA-N
XLogP2.97
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The IUPAC name of 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one (CID 166175771) is 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one.
What is the SMILES notation for 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The canonical SMILES for 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c6c(c(F)c5C4=O)CCCC6)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
The InChIKey is FGDQXHPYOLFGEF-NRFANRHFSA-N. The full InChI is InChI=1S/C35H40FN9O4/c1-21-15-42(24-18-49-19-24)11-12-43(21)23-7-8-30(38-14-23)40-28-13-22(16-41(2)34(28)47)25-9-10-37-33(27(25)17-46)44-20-39-45-29-6-4-3-5-26(29)31(36)32(45)35(44)48/h7-10,13-14,16,21,24,39,46H,3-6,11-12,15,17-20H2,1-2H3,(H,38,40)/t21-/m0/s1.
What are the key properties of 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one?
5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one has a molecular weight of 669.76 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,2,6,7,8,9-hexahydro-[1,2,4]triazino[1,6-a]indol-4-one is sourced from PubChem (CID 166175771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).