methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C24H23ClN6O3 — CID 45279678

IUPACmethyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C24H23ClN6O3/c1-28(24(33)34-2)20-9-10-29(14-20)22-8-7-19(12-26-22)30-15-27-31-13-17(11-21(31)23(30)32)16-3-5-18(25)6-4-16/h3-8,11-13,15,20H,9-10,14H2,1-2H3
InChIKeyHMLZJXBVBRESHA-UHFFFAOYSA-N
MW478.94 g/mol
LogP3.48
Rot. Bonds4

About methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 45279678) has the molecular formula C24H23ClN6O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID45279678
Molecular FormulaC24H23ClN6O3
Molecular Weight478.94 g/mol
Exact Mass478.15
IUPAC Namemethyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C24H23ClN6O3/c1-28(24(33)34-2)20-9-10-29(14-20)22-8-7-19(12-26-22)30-15-27-31-13-17(11-21(31)23(30)32)16-3-5-18(25)6-4-16/h3-8,11-13,15,20H,9-10,14H2,1-2H3
InChIKeyHMLZJXBVBRESHA-UHFFFAOYSA-N
XLogP3.48
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 45279678) is methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is COC(=O)N(C)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.
What is the InChIKey of methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HMLZJXBVBRESHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3/c1-28(24(33)34-2)20-9-10-29(14-20)22-8-7-19(12-26-22)30-15-27-31-13-17(11-21(31)23(30)32)16-3-5-18(25)6-4-16/h3-8,11-13,15,20H,9-10,14H2,1-2H3.
What are the key properties of methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 478.94 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 45279678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).