2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide

C28H28N6O2 — CID 155597597

IUPAC2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide
SMILESCC(CNC(C(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cn1)C1=CCCC=C1)c1ccc(C#N)cc1
InChIInChI=1S/C28H28N6O2/c1-19(21-10-8-20(16-29)9-11-21)17-31-27(22-6-4-3-5-7-22)28(36)32-25-14-12-23(18-30-25)24-13-15-26(35)34(2)33-24/h4,6-15,18-19,27,31H,3,5,17H2,1-2H3,(H,30,32,36)
InChIKeyYOTAQRVQDNOTQR-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.69
Rot. Bonds8

About 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide

2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide (PubChem CID 155597597) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide
PubChem CID155597597
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide
SMILESCC(CNC(C(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cn1)C1=CCCC=C1)c1ccc(C#N)cc1
InChIInChI=1S/C28H28N6O2/c1-19(21-10-8-20(16-29)9-11-21)17-31-27(22-6-4-3-5-7-22)28(36)32-25-14-12-23(18-30-25)24-13-15-26(35)34(2)33-24/h4,6-15,18-19,27,31H,3,5,17H2,1-2H3,(H,30,32,36)
InChIKeyYOTAQRVQDNOTQR-UHFFFAOYSA-N
XLogP3.69
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597348
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597281
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597372
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(6-methylpyridazin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515065
2-[2-(4-cyano-2,6-difluorophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597515
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyl-5-oxopyrrolidin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515086
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515098
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-[[2-(methylamino)-2-oxoethyl]amino]-2-pyridinyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 155597423
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(4-formylpiperidin-1-yl)-2-pyridinyl]acetamide;N-ethyl-N-methylethanamine
CID 155597598
2-[2-(4-cyanophenyl)propylamino]-N-[5-(3-methylpyrazol-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 139426448
(2S)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(2,4-dimethyl-5-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515094
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyltriazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426045

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide (CID 155597597) is 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide is CC(CNC(C(=O)Nc1ccc(-c2ccc(=O)n(C)n2)cn1)C1=CCCC=C1)c1ccc(C#N)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide?
The InChIKey is YOTAQRVQDNOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19(21-10-8-20(16-29)9-11-21)17-31-27(22-6-4-3-5-7-22)28(36)32-25-14-12-23(18-30-25)24-13-15-26(35)34(2)33-24/h4,6-15,18-19,27,31H,3,5,17H2,1-2H3,(H,30,32,36).
What are the key properties of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide?
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 155597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).