2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane

C33H44N8O4 — CID 164921223

IUPAC2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane
SMILESCC(=N\C1CCN(C=O)CC1)/C(=N\N)c1cc(OC(C)c2ccccc2C(=O)N(C)C)c2c(C#N)cnn2c1.COC(C)(C)C
InChIInChI=1S/C28H32N8O3.C5H12O/c1-18(32-22-9-11-35(17-37)12-10-22)26(33-30)20-13-25(27-21(14-29)15-31-36(27)16-20)39-19(2)23-7-5-6-8-24(23)28(38)34(3)4;1-5(2,3)6-4/h5-8,13,15-17,19,22H,9-12,30H2,1-4H3;1-4H3/b32-18+,33-26+;
InChIKeyLUBVTBIOKAGDPQ-OHNCGZDHSA-N
MW616.77 g/mol
LogP4.22
Rot. Bonds8

About 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane

2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane (PubChem CID 164921223) has the molecular formula C33H44N8O4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane
PubChem CID164921223
Molecular FormulaC33H44N8O4
Molecular Weight616.77 g/mol
Exact Mass616.35
IUPAC Name2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane
SMILESCC(=N\C1CCN(C=O)CC1)/C(=N\N)c1cc(OC(C)c2ccccc2C(=O)N(C)C)c2c(C#N)cnn2c1.COC(C)(C)C
InChIInChI=1S/C28H32N8O3.C5H12O/c1-18(32-22-9-11-35(17-37)12-10-22)26(33-30)20-13-25(27-21(14-29)15-31-36(27)16-20)39-19(2)23-7-5-6-8-24(23)28(38)34(3)4;1-5(2,3)6-4/h5-8,13,15-17,19,22H,9-12,30H2,1-4H3;1-4H3/b32-18+,33-26+;
InChIKeyLUBVTBIOKAGDPQ-OHNCGZDHSA-N
XLogP4.22
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(1-cyanopiperidin-4-yl)iminopropanehydrazonoyl]-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921297
6-[2-(1-cyanopiperidin-4-yl)iminopropanehydrazonoyl]-4-[1-(1-propan-2-yltriazol-4-yl)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920905
4-[1-(1-methylpyrrolo[2,3-c]pyridin-4-yl)ethoxy]-6-(2-piperidin-4-yliminopropanehydrazonoyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267257
4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]-6-(2-piperidin-4-yliminopropanehydrazonoyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267507
6-(2-piperidin-4-yliminopropanehydrazonoyl)-4-[1-[5-(trifluoromethyl)-3-pyridinyl]ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921064
6-[2-(1-cyanopiperidin-4-yl)iminopropanehydrazonoyl]-4-hydroxypyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920665
6-[2-(1-cyanopiperidin-4-yl)iminopropanehydrazonoyl]-4-[1-(5-fluoro-2-pyridinyl)-2-methoxyethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164921348
4-[[(Z)-4-amino-3-[3-chloro-4-[1-(2-cyanophenyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]piperidine-1-carbonitrile;ethane
CID 164920613
tert-butyl 3-[3-[[(Z)-4-amino-3-[3-cyano-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]but-3-en-2-ylidene]amino]azetidin-1-yl]pyrrolidine-1-carboxylate
CID 164921461
6-[(Z)-1-amino-3-piperidin-4-yliminobut-1-en-2-yl]-4-(1-pyridin-2-ylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 169267645
6-[(Z)-1-amino-3-(1-cyanopiperidin-4-yl)iminobut-1-en-2-yl]-4-(1-cyclopropylethoxy)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920720
4-[(6,6-difluoro-5,7-dihydrocyclopenta[b]pyridin-7-yl)oxy]-6-(2-piperidin-4-yliminopropanehydrazonoyl)pyrazolo[1,5-a]pyridine-3-carbonitrile
CID 164920615

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane?
The IUPAC name of 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane (CID 164921223) is 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane.
What is the SMILES notation for 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane?
The canonical SMILES for 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane is CC(=N\C1CCN(C=O)CC1)/C(=N\N)c1cc(OC(C)c2ccccc2C(=O)N(C)C)c2c(C#N)cnn2c1.COC(C)(C)C.
What is the InChIKey of 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane?
The InChIKey is LUBVTBIOKAGDPQ-OHNCGZDHSA-N. The full InChI is InChI=1S/C28H32N8O3.C5H12O/c1-18(32-22-9-11-35(17-37)12-10-22)26(33-30)20-13-25(27-21(14-29)15-31-36(27)16-20)39-19(2)23-7-5-6-8-24(23)28(38)34(3)4;1-5(2,3)6-4/h5-8,13,15-17,19,22H,9-12,30H2,1-4H3;1-4H3/b32-18+,33-26+;.
What are the key properties of 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane?
2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane has a molecular weight of 616.77 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-cyano-6-[2-(1-formylpiperidin-4-yl)iminopropanehydrazonoyl]pyrazolo[1,5-a]pyridin-4-yl]oxyethyl]-N,N-dimethylbenzamide;2-methoxy-2-methylpropane is sourced from PubChem (CID 164921223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).