(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile

C25H20N6O — CID 162529431

IUPAC(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
SMILESC/C=C(\C#N)CN1Cc2c(-c3ccc4[nH]nc(-c5cccnc5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C25H20N6O/c1-2-15(11-26)13-31-14-20-18(6-7-21(27)23(20)25(31)32)16-5-8-22-19(10-16)24(30-29-22)17-4-3-9-28-12-17/h2-10,12H,13-14,27H2,1H3,(H,29,30)/b15-2+
InChIKeyWLEFZTXOIWUZQA-RSSMCMFDSA-N
MW420.48 g/mol
LogP4.30
Rot. Bonds4

About (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile

(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile (PubChem CID 162529431) has the molecular formula C25H20N6O and a molecular weight of 420.48 g/mol. Its IUPAC name is (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
PubChem CID162529431
Molecular FormulaC25H20N6O
Molecular Weight420.48 g/mol
Exact Mass420.17
IUPAC Name(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile
SMILESC/C=C(\C#N)CN1Cc2c(-c3ccc4[nH]nc(-c5cccnc5)c4c3)ccc(N)c2C1=O
InChIInChI=1S/C25H20N6O/c1-2-15(11-26)13-31-14-20-18(6-7-21(27)23(20)25(31)32)16-5-8-22-19(10-16)24(30-29-22)17-4-3-9-28-12-17/h2-10,12H,13-14,27H2,1H3,(H,29,30)/b15-2+
InChIKeyWLEFZTXOIWUZQA-RSSMCMFDSA-N
XLogP4.30
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.30
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'}

Analyze (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
CID 11690363
5-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1H-indole-3-carboxamide
CID 132169624
N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381061
3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 16049816
9-ethyl-6,6-dimethyl-11-oxo-8-(1-piperidin-4-ylpyrazol-4-yl)-5H-benzo[b]carbazole-3-carbonitrile
CID 127037083
N-(2,3-dimethylphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 16193945
Maleimide derivative, 4
CID 22592015
5-(1~{h}-Indol-3-Ylmethyl)-1-Methyl-~{n}-(Naphthalen-1-Ylmethyl)-6,7-Dihydro-4~{h}-Pyrazolo[4,3-C]pyridine-3-Carboxamide
CID 118933302
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1H-indole-3-carbohydrazide
CID 6875058
3-[1-[4-(7-methyl-1H-indazol-5-yl)-3-pyridin-2-ylbutanoyl]piperidin-4-yl]-1H-quinolin-2-one
CID 11249157
(2-((1H-indazol-6-yl)methylamino)phenyl)(6-methyl-1H-indol-3-yl)methanone
CID 11257497

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The IUPAC name of (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) is (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile.
What is the SMILES notation for (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The canonical SMILES for (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile is C/C=C(\C#N)CN1Cc2c(-c3ccc4[nH]nc(-c5cccnc5)c4c3)ccc(N)c2C1=O.
What is the InChIKey of (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile?
The InChIKey is WLEFZTXOIWUZQA-RSSMCMFDSA-N. The full InChI is InChI=1S/C25H20N6O/c1-2-15(11-26)13-31-14-20-18(6-7-21(27)23(20)25(31)32)16-5-8-22-19(10-16)24(30-29-22)17-4-3-9-28-12-17/h2-10,12H,13-14,27H2,1H3,(H,29,30)/b15-2+.
What are the key properties of (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile?
(Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile has a molecular weight of 420.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-amino-3-oxo-7-(3-pyridin-3-yl-1H-indazol-5-yl)-1H-isoindol-2-yl]methyl]but-2-enenitrile is sourced from PubChem (CID 162529431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).