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

C24H23FN6O2 — CID 59460609

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)n3ncnc3n2)ccc1F
InChIInChI=1S/C24H23FN6O2/c1-15-10-17(8-9-19(15)25)13-27-22(32)20-11-21(31-24(30-20)28-14-29-31)23(33)26-12-16(2)18-6-4-3-5-7-18/h3-11,14,16H,12-13H2,1-2H3,(H,26,33)(H,27,32)/t16-/m1/s1
InChIKeyLARXSFKZEZIXJP-MRXNPFEDSA-N
MW446.49 g/mol
LogP3.04
Rot. Bonds7

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

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460609) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460609
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)n3ncnc3n2)ccc1F
InChIInChI=1S/C24H23FN6O2/c1-15-10-17(8-9-19(15)25)13-27-22(32)20-11-21(31-24(30-20)28-14-29-31)23(33)26-12-16(2)18-6-4-3-5-7-18/h3-11,14,16H,12-13H2,1-2H3,(H,26,33)(H,27,32)/t16-/m1/s1
InChIKeyLARXSFKZEZIXJP-MRXNPFEDSA-N
XLogP3.04
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460609) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[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-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC[C@@H](C)c3ccccc3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LARXSFKZEZIXJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-15-10-17(8-9-19(15)25)13-27-22(32)20-11-21(31-24(30-20)28-14-29-31)23(33)26-12-16(2)18-6-4-3-5-7-18/h3-11,14,16H,12-13H2,1-2H3,(H,26,33)(H,27,32)/t16-/m1/s1.
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 446.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(2S)-2-phenylpropyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).