4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide

C24H21F3N6O — CID 44530384

IUPAC4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1
InChIInChI=1S/C24H21F3N6O/c1-14-10-18(24(25,26)27)11-21(32-14)33-22(29)19(13-31-33)15-6-8-16(9-7-15)23(34)30-12-17-4-2-3-5-20(17)28/h2-11,13H,12,28-29H2,1H3,(H,30,34)
InChIKeySTWRZGSBWIOOPX-UHFFFAOYSA-N
MW466.47 g/mol
LogP4.36
Rot. Bonds5

About 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide

4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide (PubChem CID 44530384) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide
PubChem CID44530384
Molecular FormulaC24H21F3N6O
Molecular Weight466.47 g/mol
Exact Mass466.17
IUPAC Name4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide
SMILESCc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1
InChIInChI=1S/C24H21F3N6O/c1-14-10-18(24(25,26)27)11-21(32-14)33-22(29)19(13-31-33)15-6-8-16(9-7-15)23(34)30-12-17-4-2-3-5-20(17)28/h2-11,13H,12,28-29H2,1H3,(H,30,34)
InChIKeySTWRZGSBWIOOPX-UHFFFAOYSA-N
XLogP4.36
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[2-(benzylamino)ethyl]benzamide
CID 44530386
[2-imino-2-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethyl] benzoate
CID 22302101
N-[(4-phenyl-3-pyridinyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 141359253
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-4-(trifluoromethyl)benzamide
CID 110730365
N-[(2-aminophenyl)methyl]-4-chloro-3-fluorobenzamide
CID 107997588
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 79523593
4-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-fluorobenzamide
CID 106032758
N-[(3-methyloxetan-3-yl)methyl]-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 119074839
ethyl 5-methyl-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate
CID 134397104
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzamide
CID 102978759
4-amino-N-benzyl-2-methylquinoline-6-carboxamide
CID 15133405
N-[(2-aminophenyl)methyl]quinoxaline-6-carboxamide
CID 62849872

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide?
The IUPAC name of 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide (CID 44530384) is 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide.
What is the SMILES notation for 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide?
The canonical SMILES for 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide is Cc1cc(C(F)(F)F)cc(-n2ncc(-c3ccc(C(=O)NCc4ccccc4N)cc3)c2N)n1.
What is the InChIKey of 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide?
The InChIKey is STWRZGSBWIOOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-10-18(24(25,26)27)11-21(32-14)33-22(29)19(13-31-33)15-6-8-16(9-7-15)23(34)30-12-17-4-2-3-5-20(17)28/h2-11,13H,12,28-29H2,1H3,(H,30,34).
What are the key properties of 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide?
4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide has a molecular weight of 466.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-N-[(2-aminophenyl)methyl]benzamide is sourced from PubChem (CID 44530384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).