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

C26H27ClN6O3 — CID 58423525

IUPAC[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C26H27ClN6O3/c1-16(2)24(28)26(35)36-21-9-10-31(14-21)23-8-7-20(12-29-23)32-15-30-33-13-18(11-22(33)25(32)34)17-3-5-19(27)6-4-17/h3-8,11-13,15-16,21,24H,9-10,14,28H2,1-2H3/t21-,24+/m1/s1
InChIKeyFHRCJPKBIAABMQ-QPPBQGQZSA-N
MW506.99 g/mol
LogP3.31
Rot. Bonds6

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

[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate (PubChem CID 58423525) has the molecular formula C26H27ClN6O3 and a molecular weight of 506.99 g/mol. Its IUPAC name is [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
PubChem CID58423525
Molecular FormulaC26H27ClN6O3
Molecular Weight506.99 g/mol
Exact Mass506.18
IUPAC Name[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)O[C@@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C26H27ClN6O3/c1-16(2)24(28)26(35)36-21-9-10-31(14-21)23-8-7-20(12-29-23)32-15-30-33-13-18(11-22(33)25(32)34)17-3-5-19(27)6-4-17/h3-8,11-13,15-16,21,24H,9-10,14,28H2,1-2H3/t21-,24+/m1/s1
InChIKeyFHRCJPKBIAABMQ-QPPBQGQZSA-N
XLogP3.31
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate (CID 58423525) is [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)O[C@@H]1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.
What is the InChIKey of [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is FHRCJPKBIAABMQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H27ClN6O3/c1-16(2)24(28)26(35)36-21-9-10-31(14-21)23-8-7-20(12-29-23)32-15-30-33-13-18(11-22(33)25(32)34)17-3-5-19(27)6-4-17/h3-8,11-13,15-16,21,24H,9-10,14,28H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate?
[(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 506.99 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 58423525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).