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2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C27H28N6O2 — CID 155597623

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCOC1=CCCC=C1C(NCCc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2cnn(C)c2)cn1
InChIInChI=1S/C27H28N6O2/c1-33-18-22(17-31-33)21-11-12-25(30-16-21)32-27(34)26(23-5-3-4-6-24(23)35-2)29-14-13-19-7-9-20(15-28)10-8-19/h5-12,16-18,26,29H,3-4,13-14H2,1-2H3,(H,30,32,34)
InChIKeyQQPSMSGQNCZXSI-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.74
Rot. Bonds9

About 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 155597623) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
PubChem CID155597623
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
SMILESCOC1=CCCC=C1C(NCCc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2cnn(C)c2)cn1
InChIInChI=1S/C27H28N6O2/c1-33-18-22(17-31-33)21-11-12-25(30-16-21)32-27(34)26(23-5-3-4-6-24(23)35-2)29-14-13-19-7-9-20(15-28)10-8-19/h5-12,16-18,26,29H,3-4,13-14H2,1-2H3,(H,30,32,34)
InChIKeyQQPSMSGQNCZXSI-UHFFFAOYSA-N
XLogP3.74
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 155597623) is 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is COC1=CCCC=C1C(NCCc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2cnn(C)c2)cn1.
What is the InChIKey of 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
The InChIKey is QQPSMSGQNCZXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-33-18-22(17-31-33)21-11-12-25(30-16-21)32-27(34)26(23-5-3-4-6-24(23)35-2)29-14-13-19-7-9-20(15-28)10-8-19/h5-12,16-18,26,29H,3-4,13-14H2,1-2H3,(H,30,32,34).
What are the key properties of 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?
2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)ethylamino]-2-(6-methoxycyclohexa-1,5-dien-1-yl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 155597623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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