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

C21H20FN7O3S — CID 70320605

IUPAC7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CC=C(C(N)=O)S3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H20FN7O3S/c1-11-6-12(2-4-14(11)22)8-24-19(31)15-7-16(29-21(28-15)26-10-27-29)20(32)25-9-13-3-5-17(33-13)18(23)30/h2,4-7,10,13H,3,8-9H2,1H3,(H2,23,30)(H,24,31)(H,25,32)
InChIKeyCCRAAUJCIPOFGU-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.11
Rot. Bonds7

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

7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 70320605) has the molecular formula C21H20FN7O3S and a molecular weight of 469.50 g/mol. Its IUPAC name is 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID70320605
Molecular FormulaC21H20FN7O3S
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CC=C(C(N)=O)S3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H20FN7O3S/c1-11-6-12(2-4-14(11)22)8-24-19(31)15-7-16(29-21(28-15)26-10-27-29)20(32)25-9-13-3-5-17(33-13)18(23)30/h2,4-7,10,13H,3,8-9H2,1H3,(H2,23,30)(H,24,31)(H,25,32)
InChIKeyCCRAAUJCIPOFGU-UHFFFAOYSA-N
XLogP1.11
TPSA144.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 70320605) is 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CC=C(C(N)=O)S3)n3ncnc3n2)ccc1F.
What is the InChIKey of 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is CCRAAUJCIPOFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O3S/c1-11-6-12(2-4-14(11)22)8-24-19(31)15-7-16(29-21(28-15)26-10-27-29)20(32)25-9-13-3-5-17(33-13)18(23)30/h2,4-7,10,13H,3,8-9H2,1H3,(H2,23,30)(H,24,31)(H,25,32).
What are the key properties of 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 469.50 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-carbamoyl-2,3-dihydrothiophen-2-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 70320605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).