N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide

C24H21F3N4O2 — CID 118560311

IUPACN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(OCC4CC(F)(F)C4)cc3)n2)cc1F
InChIInChI=1S/C24H21F3N4O2/c25-21-9-17(1-4-19(21)13-28)14-31-8-7-22(30-31)29-23(32)10-16-2-5-20(6-3-16)33-15-18-11-24(26,27)12-18/h1-9,18H,10-12,14-15H2,(H,29,30,32)
InChIKeyVCBOTBMZGGFEPO-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.55
Rot. Bonds8

About N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide

N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide (PubChem CID 118560311) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
PubChem CID118560311
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC NameN-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
SMILESN#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(OCC4CC(F)(F)C4)cc3)n2)cc1F
InChIInChI=1S/C24H21F3N4O2/c25-21-9-17(1-4-19(21)13-28)14-31-8-7-22(30-31)29-23(32)10-16-2-5-20(6-3-16)33-15-18-11-24(26,27)12-18/h1-9,18H,10-12,14-15H2,(H,29,30,32)
InChIKeyVCBOTBMZGGFEPO-UHFFFAOYSA-N
XLogP4.55
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?
The IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide (CID 118560311) is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?
The canonical SMILES for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide is N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(OCC4CC(F)(F)C4)cc3)n2)cc1F.
What is the InChIKey of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?
The InChIKey is VCBOTBMZGGFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-21-9-17(1-4-19(21)13-28)14-31-8-7-22(30-31)29-23(32)10-16-2-5-20(6-3-16)33-15-18-11-24(26,27)12-18/h1-9,18H,10-12,14-15H2,(H,29,30,32).
What are the key properties of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?
N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide has a molecular weight of 454.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 118560311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).