5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C36H36F2N12O4 — CID 158358135

IUPAC5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1N.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN6O3.C18H19FN6O/c1-10(2)24-9-20-23-17(24)14-5-4-6-16(21-14)22-18(26)12-8-15(25(27)28)11(3)7-13(12)19;1-10(2)25-9-21-24-17(25)15-5-4-6-16(22-15)23-18(26)12-8-14(20)11(3)7-13(12)19/h4-10H,1-3H3,(H,21,22,26);4-10H,20H2,1-3H3,(H,22,23,26)
InChIKeyGTDCBNNBKUMESI-UHFFFAOYSA-N
MW738.76 g/mol
LogP6.73
Rot. Bonds9

About 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 158358135) has the molecular formula C36H36F2N12O4 and a molecular weight of 738.76 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID158358135
Molecular FormulaC36H36F2N12O4
Molecular Weight738.76 g/mol
Exact Mass738.30
IUPAC Name5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1N.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17FN6O3.C18H19FN6O/c1-10(2)24-9-20-23-17(24)14-5-4-6-16(21-14)22-18(26)12-8-15(25(27)28)11(3)7-13(12)19;1-10(2)25-9-21-24-17(25)15-5-4-6-16(22-15)23-18(26)12-8-14(20)11(3)7-13(12)19/h4-10H,1-3H3,(H,21,22,26);4-10H,20H2,1-3H3,(H,22,23,26)
InChIKeyGTDCBNNBKUMESI-UHFFFAOYSA-N
XLogP6.73
TPSA214.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.76
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide 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

Selonsertib
CID 71245288
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245213
2-fluoro-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-4-methylbenzamide
CID 134137100
US11040968, Example 003
CID 137511135
US11040968, Example 002
CID 137511328
US11040968, Example 005
CID 146320191
US11040968, Example 004
CID 146320221
USRE48711, Example 216
CID 58103012
US11345676, Example 15
CID 135347696
US11345676, Example 16
CID 135347714
US11345676, Example 10
CID 135347718
US11345676, Example 34
CID 135347774

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 158358135) is 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1N.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is GTDCBNNBKUMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3.C18H19FN6O/c1-10(2)24-9-20-23-17(24)14-5-4-6-16(21-14)22-18(26)12-8-15(25(27)28)11(3)7-13(12)19;1-10(2)25-9-21-24-17(25)15-5-4-6-16(22-15)23-18(26)12-8-14(20)11(3)7-13(12)19/h4-10H,1-3H3,(H,21,22,26);4-10H,20H2,1-3H3,(H,22,23,26).
What are the key properties of 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 738.76 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2-fluoro-4-methyl-5-nitro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 158358135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).