N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide

C17H17F2N3O — CID 167116816

IUPACN-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide
SMILESC#CC1CC(C(=O)Nc2cc3n(n2)CCCC3(F)F)=CC=C1C
InChIInChI=1S/C17H17F2N3O/c1-3-12-9-13(6-5-11(12)2)16(23)20-15-10-14-17(18,19)7-4-8-22(14)21-15/h1,5-6,10,12H,4,7-9H2,2H3,(H,20,21,23)
InChIKeyZWVYEALSVPCXTA-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.23
Rot. Bonds2

About N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide

N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 167116816) has the molecular formula C17H17F2N3O and a molecular weight of 317.34 g/mol. Its IUPAC name is N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID167116816
Molecular FormulaC17H17F2N3O
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC NameN-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide
SMILESC#CC1CC(C(=O)Nc2cc3n(n2)CCCC3(F)F)=CC=C1C
InChIInChI=1S/C17H17F2N3O/c1-3-12-9-13(6-5-11(12)2)16(23)20-15-10-14-17(18,19)7-4-8-22(14)21-15/h1,5-6,10,12H,4,7-9H2,2H3,(H,20,21,23)
InChIKeyZWVYEALSVPCXTA-UHFFFAOYSA-N
XLogP3.23
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide (CID 167116816) is N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide is C#CC1CC(C(=O)Nc2cc3n(n2)CCCC3(F)F)=CC=C1C.
What is the InChIKey of N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ZWVYEALSVPCXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O/c1-3-12-9-13(6-5-11(12)2)16(23)20-15-10-14-17(18,19)7-4-8-22(14)21-15/h1,5-6,10,12H,4,7-9H2,2H3,(H,20,21,23).
What are the key properties of N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide?
N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 317.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-yl)-5-ethynyl-4-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 167116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).