N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

C27H24F3N3O — CID 142677964

IUPACN-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(F)c(-c2ccc(-n3ncc(CNCC4CCCO4)c3-c3ccccc3F)cc2)c1
InChIInChI=1S/C27H24F3N3O/c28-20-9-12-26(30)24(14-20)18-7-10-21(11-8-18)33-27(23-5-1-2-6-25(23)29)19(16-32-33)15-31-17-22-4-3-13-34-22/h1-2,5-12,14,16,22,31H,3-4,13,15,17H2
InChIKeyPYTLJBJQJXRDIB-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.89
Rot. Bonds7

About N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 142677964) has the molecular formula C27H24F3N3O and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID142677964
Molecular FormulaC27H24F3N3O
Molecular Weight463.50 g/mol
Exact Mass463.19
IUPAC NameN-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESFc1ccc(F)c(-c2ccc(-n3ncc(CNCC4CCCO4)c3-c3ccccc3F)cc2)c1
InChIInChI=1S/C27H24F3N3O/c28-20-9-12-26(30)24(14-20)18-7-10-21(11-8-18)33-27(23-5-1-2-6-25(23)29)19(16-32-33)15-31-17-22-4-3-13-34-22/h1-2,5-12,14,16,22,31H,3-4,13,15,17H2
InChIKeyPYTLJBJQJXRDIB-UHFFFAOYSA-N
XLogP5.89
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40578642
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[(2-fluoro-5-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 62515858
4-[3-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1474531
[5-(2-fluorophenyl)-1-[6-(4-fluorophenyl)-3-pyridinyl]pyrazol-4-yl]methanol
CID 142677954
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
4-[2-[5-(2-fluorophenyl)-1-(4-phenylphenyl)pyrazol-4-yl]ethyl]-1,4-oxazepane
CID 142949271
5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridin-2-amine
CID 51901909
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834252
2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297587
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(oxan-2-yl)methanamine
CID 112731312

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 142677964) is N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is Fc1ccc(F)c(-c2ccc(-n3ncc(CNCC4CCCO4)c3-c3ccccc3F)cc2)c1.
What is the InChIKey of N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is PYTLJBJQJXRDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O/c28-20-9-12-26(30)24(14-20)18-7-10-21(11-8-18)33-27(23-5-1-2-6-25(23)29)19(16-32-33)15-31-17-22-4-3-13-34-22/h1-2,5-12,14,16,22,31H,3-4,13,15,17H2.
What are the key properties of N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 463.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(2,5-difluorophenyl)phenyl]-5-(2-fluorophenyl)pyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 142677964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).