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

C22H19F2N5O2 — CID 92603540

IUPAC2-(2,5-difluorophenyl)-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)Cc4cc(F)ccc4F)nn3cn2)cc1
InChIInChI=1S/C22H19F2N5O2/c1-13(26-21(30)10-15-9-16(23)5-8-18(15)24)22-27-20-11-19(25-12-29(20)28-22)14-3-6-17(31-2)7-4-14/h3-9,11-13H,10H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeySPTJTBUXEALKMG-ZDUSSCGKSA-N
MW423.42 g/mol
LogP3.50
Rot. Bonds6

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

2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (PubChem CID 92603540) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide
PubChem CID92603540
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name2-(2,5-difluorophenyl)-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)Cc4cc(F)ccc4F)nn3cn2)cc1
InChIInChI=1S/C22H19F2N5O2/c1-13(26-21(30)10-15-9-16(23)5-8-18(15)24)22-27-20-11-19(25-12-29(20)28-22)14-3-6-17(31-2)7-4-14/h3-9,11-13H,10H2,1-2H3,(H,26,30)/t13-/m0/s1
InChIKeySPTJTBUXEALKMG-ZDUSSCGKSA-N
XLogP3.50
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide (CID 92603540) is 2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(2,5-difluorophenyl)-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)Cc4cc(F)ccc4F)nn3cn2)cc1.
What is the InChIKey of 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is SPTJTBUXEALKMG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-13(26-21(30)10-15-9-16(23)5-8-18(15)24)22-27-20-11-19(25-12-29(20)28-22)14-3-6-17(31-2)7-4-14/h3-9,11-13H,10H2,1-2H3,(H,26,30)/t13-/m0/s1.
What are the key properties of 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide?
2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 423.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 92603540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).