[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate

C29H31ClN4O4 — CID 58423561

IUPAC[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](C)C(C)C)C1
InChIInChI=1S/C29H31ClN4O4/c1-18(2)19(3)29(36)38-24-11-12-32(16-24)25-10-9-23(14-27(25)37-4)33-17-31-34-15-21(13-26(34)28(33)35)20-5-7-22(30)8-6-20/h5-10,13-15,17-19,24H,11-12,16H2,1-4H3/t19-,24+/m0/s1
InChIKeyYSUISWQNHILHJQ-YADARESESA-N
MW535.04 g/mol
LogP5.23
Rot. Bonds7

About [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate

[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate (PubChem CID 58423561) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

Compound Name[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
PubChem CID58423561
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate
SMILESCOc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](C)C(C)C)C1
InChIInChI=1S/C29H31ClN4O4/c1-18(2)19(3)29(36)38-24-11-12-32(16-24)25-10-9-23(14-27(25)37-4)33-17-31-34-15-21(13-26(34)28(33)35)20-5-7-22(30)8-6-20/h5-10,13-15,17-19,24H,11-12,16H2,1-4H3/t19-,24+/m0/s1
InChIKeyYSUISWQNHILHJQ-YADARESESA-N
XLogP5.23
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The IUPAC name of [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate (CID 58423561) is [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate.
What is the SMILES notation for [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The canonical SMILES for [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate is COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1N1CC[C@@H](OC(=O)[C@@H](C)C(C)C)C1.
What is the InChIKey of [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
The InChIKey is YSUISWQNHILHJQ-YADARESESA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-18(2)19(3)29(36)38-24-11-12-32(16-24)25-10-9-23(14-27(25)37-4)33-17-31-34-15-21(13-26(34)28(33)35)20-5-7-22(30)8-6-20/h5-10,13-15,17-19,24H,11-12,16H2,1-4H3/t19-,24+/m0/s1.
What are the key properties of [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate?
[(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate has a molecular weight of 535.04 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenyl]pyrrolidin-3-yl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 58423561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).