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

C22H24FN7O3 — CID 59460782

IUPAC7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC[C@@H](CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)C1
InChIInChI=1S/C22H24FN7O3/c1-13-7-15(3-4-17(13)23)9-24-20(32)18-8-19(30-22(28-18)26-12-27-30)21(33)25-10-16-5-6-29(11-16)14(2)31/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,24,32)(H,25,33)/t16-/m0/s1
InChIKeyDAQJSVOAISAJLR-INIZCTEOSA-N
MW453.48 g/mol
LogP1.10
Rot. Bonds6

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

7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460782) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 7-N-[[(3S)-1-acetylpyrrolidin-3-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-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460782
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)N1CC[C@@H](CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)C1
InChIInChI=1S/C22H24FN7O3/c1-13-7-15(3-4-17(13)23)9-24-20(32)18-8-19(30-22(28-18)26-12-27-30)21(33)25-10-16-5-6-29(11-16)14(2)31/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,24,32)(H,25,33)/t16-/m0/s1
InChIKeyDAQJSVOAISAJLR-INIZCTEOSA-N
XLogP1.10
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[[(3S)-1-acetylpyrrolidin-3-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-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460782) is 7-N-[[(3S)-1-acetylpyrrolidin-3-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-[[(3S)-1-acetylpyrrolidin-3-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-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)N1CC[C@@H](CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)C1.
What is the InChIKey of 7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is DAQJSVOAISAJLR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-13-7-15(3-4-17(13)23)9-24-20(32)18-8-19(30-22(28-18)26-12-27-30)21(33)25-10-16-5-6-29(11-16)14(2)31/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,24,32)(H,25,33)/t16-/m0/s1.
What are the key properties of 7-N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[(3S)-1-acetylpyrrolidin-3-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 453.48 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(3S)-1-acetylpyrrolidin-3-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 59460782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).