N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane

C26H33F3N4S — CID 145239001

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane
SMILESCC.FC1CCN(CCCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)C1
InChIInChI=1S/C24H27F3N4S.C2H6/c25-20-11-13-30(17-20)12-4-14-32-31(21-5-2-1-3-6-21)16-18-7-9-19(10-8-18)22-15-23(24(26)27)29-28-22;1-2/h1-3,5-10,20,24H,4,11-17H2;1-2H3
InChIKeyVHERZSPHLCTBPW-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.62
Rot. Bonds10

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane (PubChem CID 145239001) has the molecular formula C26H33F3N4S and a molecular weight of 490.64 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane
PubChem CID145239001
Molecular FormulaC26H33F3N4S
Molecular Weight490.64 g/mol
Exact Mass490.24
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane
SMILESCC.FC1CCN(CCCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)C1
InChIInChI=1S/C24H27F3N4S.C2H6/c25-20-11-13-30(17-20)12-4-14-32-31(21-5-2-1-3-6-21)16-18-7-9-19(10-8-18)22-15-23(24(26)27)29-28-22;1-2/h1-3,5-10,20,24H,4,11-17H2;1-2H3
InChIKeyVHERZSPHLCTBPW-UHFFFAOYSA-N
XLogP6.62
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane (CID 145239001) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane is CC.FC1CCN(CCCSN(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)c2ccccc2)C1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane?
The InChIKey is VHERZSPHLCTBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4S.C2H6/c25-20-11-13-30(17-20)12-4-14-32-31(21-5-2-1-3-6-21)16-18-7-9-19(10-8-18)22-15-23(24(26)27)29-28-22;1-2/h1-3,5-10,20,24H,4,11-17H2;1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane has a molecular weight of 490.64 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-N-[3-(3-fluoropyrrolidin-1-yl)propylsulfanyl]aniline;ethane is sourced from PubChem (CID 145239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).