2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide

C26H25N5O — CID 87796310

IUPAC2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/C3(C)C=C(C)C=CN3)n[nH]c2c1
InChIInChI=1S/C26H25N5O/c1-4-14-27-25(32)21-7-5-6-8-22(21)29-19-9-10-20-23(30-31-24(20)16-19)11-13-26(3)17-18(2)12-15-28-26/h1,5-13,15-17,28-29H,14H2,2-3H3,(H,27,32)(H,30,31)/b13-11+
InChIKeyRCGMFBDPYJSNJR-ACCUITESSA-N
MW423.52 g/mol
LogP4.50
Rot. Bonds6

About 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide

2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide (PubChem CID 87796310) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide
PubChem CID87796310
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/C3(C)C=C(C)C=CN3)n[nH]c2c1
InChIInChI=1S/C26H25N5O/c1-4-14-27-25(32)21-7-5-6-8-22(21)29-19-9-10-20-23(30-31-24(20)16-19)11-13-26(3)17-18(2)12-15-28-26/h1,5-13,15-17,28-29H,14H2,2-3H3,(H,27,32)(H,30,31)/b13-11+
InChIKeyRCGMFBDPYJSNJR-ACCUITESSA-N
XLogP4.50
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(4-ethyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide
CID 91286597
N-(2-amino-2-methylpropyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134158044
N-[(2-methylphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134137452
N-(2-methylpropyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134135082
2-[[3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-1H-indazol-6-yl]amino]-N-(pyridin-4-ylmethyl)benzamide
CID 10253717
N-(2-methylbutyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134134475
N-(1,3-dihydroxypropan-2-yl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134136143
N-[2-[di(propan-2-yl)amino]ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134140703
N-[2-(4-aminophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134138951
N-butan-2-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzamide
CID 134156418
2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 134139398
N'-methylsulfonyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]amino]benzohydrazide
CID 134139530

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide?
The IUPAC name of 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide (CID 87796310) is 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide?
The canonical SMILES for 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/C3(C)C=C(C)C=CN3)n[nH]c2c1.
What is the InChIKey of 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide?
The InChIKey is RCGMFBDPYJSNJR-ACCUITESSA-N. The full InChI is InChI=1S/C26H25N5O/c1-4-14-27-25(32)21-7-5-6-8-22(21)29-19-9-10-20-23(30-31-24(20)16-19)11-13-26(3)17-18(2)12-15-28-26/h1,5-13,15-17,28-29H,14H2,2-3H3,(H,27,32)(H,30,31)/b13-11+.
What are the key properties of 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide?
2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide has a molecular weight of 423.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(E)-2-(2,4-dimethyl-1H-pyridin-2-yl)ethenyl]-1H-indazol-6-yl]amino]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 87796310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).