2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide

C26H27N7O — CID 155597348

IUPAC2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
SMILESCC(CNC(C(=O)Nc1ccc(-c2cnn(C)n2)cn1)C1=CCCC=C1)c1ccc(C#N)cc1
InChIInChI=1S/C26H27N7O/c1-18(20-10-8-19(14-27)9-11-20)15-29-25(21-6-4-3-5-7-21)26(34)31-24-13-12-22(16-28-24)23-17-30-33(2)32-23/h4,6-13,16-18,25,29H,3,5,15H2,1-2H3,(H,28,31,34)
InChIKeySTGWCTAEFQOKPO-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.73
Rot. Bonds8

About 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide

2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 155597348) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
PubChem CID155597348
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
SMILESCC(CNC(C(=O)Nc1ccc(-c2cnn(C)n2)cn1)C1=CCCC=C1)c1ccc(C#N)cc1
InChIInChI=1S/C26H27N7O/c1-18(20-10-8-19(14-27)9-11-20)15-29-25(21-6-4-3-5-7-21)26(34)31-24-13-12-22(16-28-24)23-17-30-33(2)32-23/h4,6-13,16-18,25,29H,3,5,15H2,1-2H3,(H,28,31,34)
InChIKeySTGWCTAEFQOKPO-UHFFFAOYSA-N
XLogP3.73
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.73
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-(1-methyl-6-oxopyridazin-3-yl)-2-pyridinyl]acetamide
CID 155597597
2-[2-(4-cyanophenyl)ethylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide
CID 155597372
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(1,5-dimethylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 155597281
(2S)-2-[[(2S)-2-(4-methylphenyl)propyl]amino]-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 157190903
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-(6-methylpyridazin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515065
(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-(4-cyanophenyl)-2-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 139426165
(2R)-2-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[5-(1-methyl-5-oxopyrrolidin-3-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515086
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-3-oxopiperazin-1-yl)-2-pyridinyl]-2-phenylacetamide
CID 164515098

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide (CID 155597348) is 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide is CC(CNC(C(=O)Nc1ccc(-c2cnn(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-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide?
The InChIKey is STGWCTAEFQOKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-18(20-10-8-19(14-27)9-11-20)15-29-25(21-6-4-3-5-7-21)26(34)31-24-13-12-22(16-28-24)23-17-30-33(2)32-23/h4,6-13,16-18,25,29H,3,5,15H2,1-2H3,(H,28,31,34).
What are the key properties of 2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide?
2-[2-(4-cyanophenyl)propylamino]-2-cyclohexa-1,5-dien-1-yl-N-[5-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 3.73, 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-(2-methyltriazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 155597348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).