N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

C28H28N8O — CID 171521089

IUPACN-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C#Cc2cc(-c3cnn(C)c3)cn3ncc(C#N)c23)cc1N(C)CCN(C)C
InChIInChI=1S/C28H28N8O/c1-6-27(37)32-25-10-8-20(13-26(25)34(4)12-11-33(2)3)7-9-21-14-22(24-17-30-35(5)18-24)19-36-28(21)23(15-29)16-31-36/h6,8,10,13-14,16-19H,1,11-12H2,2-5H3,(H,32,37)
InChIKeyXVVKPCAALQMKOA-UHFFFAOYSA-N
MW492.59 g/mol
LogP3.13
Rot. Bonds7

About N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide

N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (PubChem CID 171521089) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
PubChem CID171521089
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC NameN-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C#Cc2cc(-c3cnn(C)c3)cn3ncc(C#N)c23)cc1N(C)CCN(C)C
InChIInChI=1S/C28H28N8O/c1-6-27(37)32-25-10-8-20(13-26(25)34(4)12-11-33(2)3)7-9-21-14-22(24-17-30-35(5)18-24)19-36-28(21)23(15-29)16-31-36/h6,8,10,13-14,16-19H,1,11-12H2,2-5H3,(H,32,37)
InChIKeyXVVKPCAALQMKOA-UHFFFAOYSA-N
XLogP3.13
TPSA94.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]phenyl]methyl]prop-2-enamide
CID 171521257
N-[4-[2-[3-cyano-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]ethynyl]phenyl]prop-2-enamide
CID 171521002
N-[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-4-carbonyl]phenyl]prop-2-enamide
CID 171521006
N-[7-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-9H-fluoren-2-yl]prop-2-enamide
CID 171521274
N-[2-[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]phenoxy]ethyl]prop-2-enamide
CID 171521259
N-[4-[[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 171521032
N-[1-[4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]phenyl]-3-methylazetidin-3-yl]prop-2-enamide
CID 171521008
N-[3-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxyphenyl]prop-2-enamide
CID 171521078
3-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]azetidine-1-carboxylic acid
CID 175708996
4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-N-ethyl-N-methylpiperazine-1-carboxamide
CID 126740296
4-[4-[(2R,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521328
6-(1-methylpyrazol-4-yl)-4-[4-[(1R,4R)-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 171521120

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide (CID 171521089) is N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C#Cc2cc(-c3cnn(C)c3)cn3ncc(C#N)c23)cc1N(C)CCN(C)C.
What is the InChIKey of N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
The InChIKey is XVVKPCAALQMKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O/c1-6-27(37)32-25-10-8-20(13-26(25)34(4)12-11-33(2)3)7-9-21-14-22(24-17-30-35(5)18-24)19-36-28(21)23(15-29)16-31-36/h6,8,10,13-14,16-19H,1,11-12H2,2-5H3,(H,32,37).
What are the key properties of N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide?
N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide has a molecular weight of 492.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]ethynyl]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 171521089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).