[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate

C27H29ClN6O3 — CID 58423501

IUPAC[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)CC1
InChIInChI=1S/C27H29ClN6O3/c1-17(2)25(29)27(36)37-22-9-11-32(12-10-22)24-8-7-21(14-30-24)33-16-31-34-15-19(13-23(34)26(33)35)18-3-5-20(28)6-4-18/h3-8,13-17,22,25H,9-12,29H2,1-2H3/t25-/m0/s1
InChIKeyAMFOASBZISDZRY-VWLOTQADSA-N
MW521.02 g/mol
LogP3.70
Rot. Bonds6

About [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate

[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 58423501) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID58423501
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)CC1
InChIInChI=1S/C27H29ClN6O3/c1-17(2)25(29)27(36)37-22-9-11-32(12-10-22)24-8-7-21(14-30-24)33-16-31-34-15-19(13-23(34)26(33)35)18-3-5-20(28)6-4-18/h3-8,13-17,22,25H,9-12,29H2,1-2H3/t25-/m0/s1
InChIKeyAMFOASBZISDZRY-VWLOTQADSA-N
XLogP3.70
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate (CID 58423501) is [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)CC1.
What is the InChIKey of [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is AMFOASBZISDZRY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-17(2)25(29)27(36)37-22-9-11-32(12-10-22)24-8-7-21(14-30-24)33-16-31-34-15-19(13-23(34)26(33)35)18-3-5-20(28)6-4-18/h3-8,13-17,22,25H,9-12,29H2,1-2H3/t25-/m0/s1.
What are the key properties of [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate?
[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 521.02 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]piperidin-4-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58423501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).