5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H26FN7O4S — CID 59460599

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H26FN7O4S/c1-14-9-16(3-4-17(14)23)12-24-20(31)18-10-19(30-22(28-18)26-13-27-30)21(32)25-11-15-5-7-29(8-6-15)35(2,33)34/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3,(H,24,31)(H,25,32)
InChIKeyRKLNJHJXPBGJPB-UHFFFAOYSA-N
MW503.56 g/mol
LogP0.90
Rot. Bonds7

About 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460599) has the molecular formula C22H26FN7O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460599
Molecular FormulaC22H26FN7O4S
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H26FN7O4S/c1-14-9-16(3-4-17(14)23)12-24-20(31)18-10-19(30-22(28-18)26-13-27-30)21(32)25-11-15-5-7-29(8-6-15)35(2,33)34/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3,(H,24,31)(H,25,32)
InChIKeyRKLNJHJXPBGJPB-UHFFFAOYSA-N
XLogP0.90
TPSA138.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460599) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(S(C)(=O)=O)CC3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is RKLNJHJXPBGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O4S/c1-14-9-16(3-4-17(14)23)12-24-20(31)18-10-19(30-22(28-18)26-13-27-30)21(32)25-11-15-5-7-29(8-6-15)35(2,33)34/h3-4,9-10,13,15H,5-8,11-12H2,1-2H3,(H,24,31)(H,25,32).
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 503.56 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).