N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine

C22H30F2N4O2 — CID 47052353

IUPACN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C22H30F2N4O2/c1-15-19(16(2)28(26-15)21-4-3-18(23)11-20(21)24)12-25-13-22(17-5-8-30-14-17)27-6-9-29-10-7-27/h3-4,11,17,22,25H,5-10,12-14H2,1-2H3
InChIKeyMIRJDHQUUNFFJQ-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.59
Rot. Bonds7

About N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine

N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine (PubChem CID 47052353) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine
PubChem CID47052353
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC NameN-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(C1CCOC1)N1CCOCC1
InChIInChI=1S/C22H30F2N4O2/c1-15-19(16(2)28(26-15)21-4-3-18(23)11-20(21)24)12-25-13-22(17-5-8-30-14-17)27-6-9-29-10-7-27/h3-4,11,17,22,25H,5-10,12-14H2,1-2H3
InChIKeyMIRJDHQUUNFFJQ-UHFFFAOYSA-N
XLogP2.59
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine (CID 47052353) is N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine is Cc1nn(-c2ccc(F)cc2F)c(C)c1CNCC(C1CCOC1)N1CCOCC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine?
The InChIKey is MIRJDHQUUNFFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-15-19(16(2)28(26-15)21-4-3-18(23)11-20(21)24)12-25-13-22(17-5-8-30-14-17)27-6-9-29-10-7-27/h3-4,11,17,22,25H,5-10,12-14H2,1-2H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine has a molecular weight of 420.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-morpholin-4-yl-2-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 47052353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).