2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide

C22H22F2N4O2 — CID 118560327

IUPAC2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2ccc(NC(=O)Cc3ccc(N4CC(F)(F)C4)cc3)n2)cc1
InChIInChI=1S/C22H22F2N4O2/c1-30-19-8-4-17(5-9-19)13-28-11-10-20(26-28)25-21(29)12-16-2-6-18(7-3-16)27-14-22(23,24)15-27/h2-11H,12-15H2,1H3,(H,25,26,29)
InChIKeyWIFYEMQDNPPHPO-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide

2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 118560327) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID118560327
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(Cn2ccc(NC(=O)Cc3ccc(N4CC(F)(F)C4)cc3)n2)cc1
InChIInChI=1S/C22H22F2N4O2/c1-30-19-8-4-17(5-9-19)13-28-11-10-20(26-28)25-21(29)12-16-2-6-18(7-3-16)27-14-22(23,24)15-27/h2-11H,12-15H2,1H3,(H,25,26,29)
InChIKeyWIFYEMQDNPPHPO-UHFFFAOYSA-N
XLogP3.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide (CID 118560327) is 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is COc1ccc(Cn2ccc(NC(=O)Cc3ccc(N4CC(F)(F)C4)cc3)n2)cc1.
What is the InChIKey of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is WIFYEMQDNPPHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-30-19-8-4-17(5-9-19)13-28-11-10-20(26-28)25-21(29)12-16-2-6-18(7-3-16)27-14-22(23,24)15-27/h2-11H,12-15H2,1H3,(H,25,26,29).
What are the key properties of 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide?
2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 412.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-difluoroazetidin-1-yl)phenyl]-N-[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 118560327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).