(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide

C18H19F2N3O — CID 167116793

IUPAC(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide
SMILESC#CC(/C=C(\C)C(=O)Nc1cc2n(n1)CCCC2(F)F)=C(\C)C=C
InChIInChI=1S/C18H19F2N3O/c1-5-12(3)14(6-2)10-13(4)17(24)21-16-11-15-18(19,20)8-7-9-23(15)22-16/h2,5,10-11H,1,7-9H2,3-4H3,(H,21,22,24)/b13-10+,14-12-
InChIKeySWEBZMDCQWOAFK-QDLALYNESA-N
MW331.37 g/mol
LogP3.79
Rot. Bonds4

About (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide

(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide (PubChem CID 167116793) has the molecular formula C18H19F2N3O and a molecular weight of 331.37 g/mol. Its IUPAC name is (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide
PubChem CID167116793
Molecular FormulaC18H19F2N3O
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide
SMILESC#CC(/C=C(\C)C(=O)Nc1cc2n(n1)CCCC2(F)F)=C(\C)C=C
InChIInChI=1S/C18H19F2N3O/c1-5-12(3)14(6-2)10-13(4)17(24)21-16-11-15-18(19,20)8-7-9-23(15)22-16/h2,5,10-11H,1,7-9H2,3-4H3,(H,21,22,24)/b13-10+,14-12-
InChIKeySWEBZMDCQWOAFK-QDLALYNESA-N
XLogP3.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide (CID 167116793) is (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide is C#CC(/C=C(\C)C(=O)Nc1cc2n(n1)CCCC2(F)F)=C(\C)C=C.
What is the InChIKey of (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide?
The InChIKey is SWEBZMDCQWOAFK-QDLALYNESA-N. The full InChI is InChI=1S/C18H19F2N3O/c1-5-12(3)14(6-2)10-13(4)17(24)21-16-11-15-18(19,20)8-7-9-23(15)22-16/h2,5,10-11H,1,7-9H2,3-4H3,(H,21,22,24)/b13-10+,14-12-.
What are the key properties of (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide?
(2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide has a molecular weight of 331.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-4-ethynyl-2,5-dimethylhepta-2,4,6-trienamide is sourced from PubChem (CID 167116793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).