1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C26H33F3N6O3S — CID 121373634

IUPAC1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCSCCOCn1cc(-c2ccc(/N=C(\N)C3=C(NC4CCOC4)CCN(C(C)=O)C3)c(F)c2)c(C(F)F)n1
InChIInChI=1S/C26H33F3N6O3S/c1-16(36)34-7-5-22(31-18-6-8-37-14-18)20(12-34)26(30)32-23-4-3-17(11-21(23)27)19-13-35(15-38-9-10-39-2)33-24(19)25(28)29/h3-4,11,13,18,25,31H,5-10,12,14-15H2,1-2H3,(H2,30,32)
InChIKeySXUZZDKGNZNDCT-UHFFFAOYSA-N
MW566.65 g/mol
LogP3.84
Rot. Bonds11

About 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 121373634) has the molecular formula C26H33F3N6O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID121373634
Molecular FormulaC26H33F3N6O3S
Molecular Weight566.65 g/mol
Exact Mass566.23
IUPAC Name1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCSCCOCn1cc(-c2ccc(/N=C(\N)C3=C(NC4CCOC4)CCN(C(C)=O)C3)c(F)c2)c(C(F)F)n1
InChIInChI=1S/C26H33F3N6O3S/c1-16(36)34-7-5-22(31-18-6-8-37-14-18)20(12-34)26(30)32-23-4-3-17(11-21(23)27)19-13-35(15-38-9-10-39-2)33-24(19)25(28)29/h3-4,11,13,18,25,31H,5-10,12,14-15H2,1-2H3,(H2,30,32)
InChIKeySXUZZDKGNZNDCT-UHFFFAOYSA-N
XLogP3.84
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(5S)-3-[3-fluoro-4-(1-methylpyrazol-3-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476930
N-[[(5S)-3-[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476936
N-[[(5S)-3-[3-fluoro-4-(1-methylpyrazol-4-yl)phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476941
N-[[(5S)-3-[4-(1-allylpyrazol-4-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476945
N-[[(5S)-3-[3-fluoro-4-[1-(2-fluoroethyl)pyrazol-4-yl]phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476947
1-[3-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]anilino]-1-(oxolan-3-yl)-3,4,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121373582
1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373703
1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121432445
1-[3-[4-[3-(difluoromethyl)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 130439830
N'-[[(5S)-3-[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanimidamide
CID 135338162
N'-[[3-[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanimidamide
CID 135338166
1-[3-[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]imino-1-(3-methyloxolan-3-yl)-2,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 137104062

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 121373634) is 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CSCCOCn1cc(-c2ccc(/N=C(\N)C3=C(NC4CCOC4)CCN(C(C)=O)C3)c(F)c2)c(C(F)F)n1.
What is the InChIKey of 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is SXUZZDKGNZNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3S/c1-16(36)34-7-5-22(31-18-6-8-37-14-18)20(12-34)26(30)32-23-4-3-17(11-21(23)27)19-13-35(15-38-9-10-39-2)33-24(19)25(28)29/h3-4,11,13,18,25,31H,5-10,12,14-15H2,1-2H3,(H2,30,32).
What are the key properties of 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 566.65 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 121373634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).