2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide

C22H20FN5O2 — CID 92603541

IUPAC2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)Cc4ccc(F)cc4)nn3cn2)cc1
InChIInChI=1S/C22H20FN5O2/c1-14(25-21(29)11-15-3-7-17(23)8-4-15)22-26-20-12-19(24-13-28(20)27-22)16-5-9-18(30-2)10-6-16/h3-10,12-14H,11H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyGJPQTJOTRIPGDM-AWEZNQCLSA-N
MW405.43 g/mol
LogP3.36
Rot. Bonds6

About 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide

2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (PubChem CID 92603541) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
PubChem CID92603541
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)Cc4ccc(F)cc4)nn3cn2)cc1
InChIInChI=1S/C22H20FN5O2/c1-14(25-21(29)11-15-3-7-17(23)8-4-15)22-26-20-12-19(24-13-28(20)27-22)16-5-9-18(30-2)10-6-16/h3-10,12-14H,11H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyGJPQTJOTRIPGDM-AWEZNQCLSA-N
XLogP3.36
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (CID 92603541) is 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide is COc1ccc(-c2cc3nc([C@H](C)NC(=O)Cc4ccc(F)cc4)nn3cn2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is GJPQTJOTRIPGDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-14(25-21(29)11-15-3-7-17(23)8-4-15)22-26-20-12-19(24-13-28(20)27-22)16-5-9-18(30-2)10-6-16/h3-10,12-14H,11H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 405.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 92603541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).