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

C25H25ClN6O2 — CID 45279771

IUPACN-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C25H25ClN6O2/c1-3-30(17(2)33)22-10-11-29(15-22)24-9-8-21(13-27-24)31-16-28-32-14-19(12-23(32)25(31)34)18-4-6-20(26)7-5-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3
InChIKeyRVNGDZUDGUTXNN-UHFFFAOYSA-N
MW476.97 g/mol
LogP3.65
Rot. Bonds5

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

N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide (PubChem CID 45279771) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
PubChem CID45279771
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1
InChIInChI=1S/C25H25ClN6O2/c1-3-30(17(2)33)22-10-11-29(15-22)24-9-8-21(13-27-24)31-16-28-32-14-19(12-23(32)25(31)34)18-4-6-20(26)7-5-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3
InChIKeyRVNGDZUDGUTXNN-UHFFFAOYSA-N
XLogP3.65
TPSA75.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide?
The IUPAC name of N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide (CID 45279771) is N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide.
What is the SMILES notation for N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide?
The canonical SMILES for N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide is CCN(C(C)=O)C1CCN(c2ccc(-n3cnn4cc(-c5ccc(Cl)cc5)cc4c3=O)cn2)C1.
What is the InChIKey of N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide?
The InChIKey is RVNGDZUDGUTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-3-30(17(2)33)22-10-11-29(15-22)24-9-8-21(13-27-24)31-16-28-32-14-19(12-23(32)25(31)34)18-4-6-20(26)7-5-18/h4-9,12-14,16,22H,3,10-11,15H2,1-2H3.
What are the key properties of N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide?
N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide has a molecular weight of 476.97 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-N-ethylacetamide is sourced from PubChem (CID 45279771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).