10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

C35H38FN9O4 — CID 164749462

About 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one

10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (PubChem CID 164749462) has the molecular formula C35H38FN9O4 and a molecular weight of 667.75 g/mol. Its IUPAC name is 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

Molecular Properties

• Compound Name: 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
• PubChem CID: 164749462
• Molecular Formula: C35H38FN9O4
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.30
• IUPAC Name: 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1
• InChI: InChI=1S/C35H38FN9O4/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)45-35(48)32-31(36)26-5-3-4-6-29(26)44(32)20-39-45/h7-10,13-14,16,20-21,24,46H,3-6,11-12,15,17-19H2,1-2H3,(H,38,40)/t21-/m0/s1
• InChIKey: HDBJWGLKVOGTIW-NRFANRHFSA-N
• XLogP: 2.80
• TPSA: 135.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?

The IUPAC name of 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one (CID 164749462) is 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one.

What is the SMILES notation for 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?

The canonical SMILES for 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ncn5c6c(c(F)c5c4=O)CCCC6)c3CO)cn(C)c2=O)nc1.

What is the InChIKey of 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?

The InChIKey is HDBJWGLKVOGTIW-NRFANRHFSA-N. The full InChI is InChI=1S/C35H38FN9O4/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)45-35(48)32-31(36)26-5-3-4-6-29(26)44(32)20-39-45/h7-10,13-14,16,20-21,24,46H,3-6,11-12,15,17-19H2,1-2H3,(H,38,40)/t21-/m0/s1.

What are the key properties of 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one?

10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one has a molecular weight of 667.75 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-2-[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]-6,7,8,9-tetrahydro-[1,2,4]triazino[4,5-a]indol-1-one is sourced from PubChem (CID 164749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).