N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide

C26H37Cl2F3N6O2S — CID 70031415

IUPACN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NN=C(N)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C26H37Cl2F3N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(38)34-35-24(32)21-23(40(2)39)25(33)37(36-21)22-18(27)15-17(16-19(22)28)26(29,30)31/h15-16H,3-14,33H2,1-2H3,(H2,32,35)(H,34,38)
InChIKeyBAZXWQVBDMNNMY-UHFFFAOYSA-N
MW625.59 g/mol
LogP6.96
Rot. Bonds16

About N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide

N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide (PubChem CID 70031415) has the molecular formula C26H37Cl2F3N6O2S and a molecular weight of 625.59 g/mol. Its IUPAC name is N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide.

Molecular Properties

Compound NameN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
PubChem CID70031415
Molecular FormulaC26H37Cl2F3N6O2S
Molecular Weight625.59 g/mol
Exact Mass624.20
IUPAC NameN-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NN=C(N)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O
InChIInChI=1S/C26H37Cl2F3N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(38)34-35-24(32)21-23(40(2)39)25(33)37(36-21)22-18(27)15-17(16-19(22)28)26(29,30)31/h15-16H,3-14,33H2,1-2H3,(H2,32,35)(H,34,38)
InChIKeyBAZXWQVBDMNNMY-UHFFFAOYSA-N
XLogP6.96
TPSA128.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide 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-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide?
The IUPAC name of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide (CID 70031415) is N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide.
What is the SMILES notation for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide?
The canonical SMILES for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide is CCCCCCCCCCCCCC(=O)NN=C(N)c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(C)=O.
What is the InChIKey of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide?
The InChIKey is BAZXWQVBDMNNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2F3N6O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(38)34-35-24(32)21-23(40(2)39)25(33)37(36-21)22-18(27)15-17(16-19(22)28)26(29,30)31/h15-16H,3-14,33H2,1-2H3,(H2,32,35)(H,34,38).
What are the key properties of N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide?
N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide has a molecular weight of 625.59 g/mol, XLogP of 6.96, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[amino-[5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-3-yl]methylidene]amino]tetradecanamide is sourced from PubChem (CID 70031415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).