4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H25F3N8O — CID 53465028

IUPAC4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CCN(C)C3)c2)nn1
InChIInChI=1S/C26H25F3N8O/c1-16-3-4-17(25(38)33-24-11-19(5-7-31-24)26(27,28)29)10-23(16)37-15-22(34-35-37)18-9-21(13-30-12-18)32-20-6-8-36(2)14-20/h3-5,7,9-13,15,20,32H,6,8,14H2,1-2H3,(H,31,33,38)
InChIKeyOBEXXTVYTXIYKD-UHFFFAOYSA-N
MW522.54 g/mol
LogP4.42
Rot. Bonds6

About 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 53465028) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID53465028
Molecular FormulaC26H25F3N8O
Molecular Weight522.54 g/mol
Exact Mass522.21
IUPAC Name4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CCN(C)C3)c2)nn1
InChIInChI=1S/C26H25F3N8O/c1-16-3-4-17(25(38)33-24-11-19(5-7-31-24)26(27,28)29)10-23(16)37-15-22(34-35-37)18-9-21(13-30-12-18)32-20-6-8-36(2)14-20/h3-5,7,9-13,15,20,32H,6,8,14H2,1-2H3,(H,31,33,38)
InChIKeyOBEXXTVYTXIYKD-UHFFFAOYSA-N
XLogP4.42
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 53465028) is 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(NC3CCN(C)C3)c2)nn1.
What is the InChIKey of 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OBEXXTVYTXIYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-16-3-4-17(25(38)33-24-11-19(5-7-31-24)26(27,28)29)10-23(16)37-15-22(34-35-37)18-9-21(13-30-12-18)32-20-6-8-36(2)14-20/h3-5,7,9-13,15,20,32H,6,8,14H2,1-2H3,(H,31,33,38).
What are the key properties of 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 522.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-[5-[(1-methylpyrrolidin-3-yl)amino]-3-pyridinyl]triazol-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 53465028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).