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

C25H25ClN6O2 — CID 174647937

IUPACN-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide
SMILES[H]/N=C(\CC(C)N(CC)C(C)=O)c1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cn1
InChIInChI=1S/C25H25ClN6O2/c1-4-30(17(3)33)16(2)11-22(27)23-10-9-21(13-28-23)31-15-29-32-14-19(12-24(32)25(31)34)18-5-7-20(26)8-6-18/h5-10,12-16,27H,4,11H2,1-3H3/b27-22+
InChIKeySVFJGKDTGQAJNY-HPNDGRJYSA-N
MW476.97 g/mol
LogP4.22
Rot. Bonds7

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

N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide (PubChem CID 174647937) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide
PubChem CID174647937
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide
SMILES[H]/N=C(\CC(C)N(CC)C(C)=O)c1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cn1
InChIInChI=1S/C25H25ClN6O2/c1-4-30(17(3)33)16(2)11-22(27)23-10-9-21(13-28-23)31-15-29-32-14-19(12-24(32)25(31)34)18-5-7-20(26)8-6-18/h5-10,12-16,27H,4,11H2,1-3H3/b27-22+
InChIKeySVFJGKDTGQAJNY-HPNDGRJYSA-N
XLogP4.22
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide (CID 174647937) is N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide is [H]/N=C(\CC(C)N(CC)C(C)=O)c1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cn1.
What is the InChIKey of N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide?
The InChIKey is SVFJGKDTGQAJNY-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-4-30(17(3)33)16(2)11-22(27)23-10-9-21(13-28-23)31-15-29-32-14-19(12-24(32)25(31)34)18-5-7-20(26)8-6-18/h5-10,12-16,27H,4,11H2,1-3H3/b27-22+.
What are the key properties of N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide?
N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide has a molecular weight of 476.97 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-pyridinyl]-4-iminobutan-2-yl]-N-ethylacetamide is sourced from PubChem (CID 174647937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).