2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

C26H24N6O2 — CID 162528408

IUPAC2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4[nH]nc(C5=CCN(C(C)=O)CC5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C26H24N6O2/c1-15(12-27)13-32-14-21-19(4-5-22(28)24(21)26(32)34)18-3-6-23-20(11-18)25(30-29-23)17-7-9-31(10-8-17)16(2)33/h3-7,11H,1,8-10,13-14,28H2,2H3,(H,29,30)
InChIKeyZZDQSXXMAKIJJV-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.48
Rot. Bonds4

About 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile

2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (PubChem CID 162528408) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
PubChem CID162528408
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
SMILESC=C(C#N)CN1Cc2c(-c3ccc4[nH]nc(C5=CCN(C(C)=O)CC5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C26H24N6O2/c1-15(12-27)13-32-14-21-19(4-5-22(28)24(21)26(32)34)18-3-6-23-20(11-18)25(30-29-23)17-7-9-31(10-8-17)16(2)33/h3-7,11H,1,8-10,13-14,28H2,2H3,(H,29,30)
InChIKeyZZDQSXXMAKIJJV-UHFFFAOYSA-N
XLogP3.48
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-amino-3-oxo-7-(3-pyridin-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528691
2-[[4-amino-7-(3-ethynyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528877
2-[[4-amino-3-oxo-7-(5H-pyrido[3,2-b]indol-8-yl)-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528788
2-[[4-amino-7-(3,7-dimethyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528936
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529431
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528686
2-[[7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528681
3-[5-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1H-indazol-3-yl]-5-methoxy-N-methylbenzamide
CID 162528859
2-[[4-amino-7-(2-amino-1,3-benzothiazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile
CID 162528444
3-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-methylbenzamide
CID 162529491
4-[3-[4-amino-3-oxo-7-(3-thiophen-2-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]prop-1-en-2-yl]pyridine-2-carbonitrile
CID 162528662
2-[[4-amino-7-(3-isocyano-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enamide
CID 167359934

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The IUPAC name of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile (CID 162528408) is 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile.
What is the SMILES notation for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The canonical SMILES for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is C=C(C#N)CN1Cc2c(-c3ccc4[nH]nc(C5=CCN(C(C)=O)CC5)c4c3)ccc(N)c2C1=O.
What is the InChIKey of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
The InChIKey is ZZDQSXXMAKIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-15(12-27)13-32-14-21-19(4-5-22(28)24(21)26(32)34)18-3-6-23-20(11-18)25(30-29-23)17-7-9-31(10-8-17)16(2)33/h3-7,11H,1,8-10,13-14,28H2,2H3,(H,29,30).
What are the key properties of 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile?
2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile has a molecular weight of 452.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-5-yl]-4-amino-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enenitrile is sourced from PubChem (CID 162528408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).