2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

C19H21F2N5O2 — CID 147018093

IUPAC2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1
InChIInChI=1S/C19H21F2N5O2/c1-12-5-7-14(8-6-12)13(2)23-17(27)11-26-19(28)25-9-3-4-15(18(25)24-26)22-10-16(20)21/h3-9,13,16,22H,10-11H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyAVEAZGQQVAVKTJ-ZDUSSCGKSA-N
MW389.41 g/mol
LogP2.36
Rot. Bonds7

About 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 147018093) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID147018093
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1
InChIInChI=1S/C19H21F2N5O2/c1-12-5-7-14(8-6-12)13(2)23-17(27)11-26-19(28)25-9-3-4-15(18(25)24-26)22-10-16(20)21/h3-9,13,16,22H,10-11H2,1-2H3,(H,23,27)/t13-/m0/s1
InChIKeyAVEAZGQQVAVKTJ-ZDUSSCGKSA-N
XLogP2.36
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-hydroxyphenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 176755724
2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 153065968
N-[(1S)-1-(4-cyanophenyl)ethyl]-2-(4-oxopyrrolo[1,2-d][1,2,4]triazin-3-yl)acetamide
CID 170222168
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 58012067
2-[8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95181867
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)acetamide
CID 121051905
N-[(1S)-1-(4-methylphenyl)ethyl]-2-[4-oxo-5-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]acetamide
CID 142799012
2-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349632
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 147250479
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 94437235
2-(8-fluoro-6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 121349717

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (CID 147018093) is 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1.
What is the InChIKey of 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is AVEAZGQQVAVKTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-12-5-7-14(8-6-12)13(2)23-17(27)11-26-19(28)25-9-3-4-15(18(25)24-26)22-10-16(20)21/h3-9,13,16,22H,10-11H2,1-2H3,(H,23,27)/t13-/m0/s1.
What are the key properties of 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 389.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-difluoroethylamino)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 147018093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).