3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide

C25H21F6N5O2 — CID 163265674

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F6N5O2/c1-13-3-8-17(14-9-10-36-18(11-14)34-22(32)35-36)20(26)19(13)21(37)33-12-24(27,28)23(2,38)15-4-6-16(7-5-15)25(29,30)31/h3-11,38H,12H2,1-2H3,(H2,32,35)(H,33,37)
InChIKeyDKNKEEKATVDSMP-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.72
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide (PubChem CID 163265674) has the molecular formula C25H21F6N5O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
PubChem CID163265674
Molecular FormulaC25H21F6N5O2
Molecular Weight537.46 g/mol
Exact Mass537.16
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F6N5O2/c1-13-3-8-17(14-9-10-36-18(11-14)34-22(32)35-36)20(26)19(13)21(37)33-12-24(27,28)23(2,38)15-4-6-16(7-5-15)25(29,30)31/h3-11,38H,12H2,1-2H3,(H2,32,35)(H,33,37)
InChIKeyDKNKEEKATVDSMP-UHFFFAOYSA-N
XLogP4.72
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide with MolForge

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Related Compounds

4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-1-oxo-7-(trifluoromethyl)-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-propan-2-ylbenzoic acid
CID 162644601
(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000720
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
N-cyclopropyl-4-{6-[1-(5-fluoro-2-hydroxyphenyl)ethenyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71735601
2-fluoro-N-[3-(hydroxymethyl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609287
2-fluoro-N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609298
WO2022086828, Example 274
CID 163265520
WO2022086828, Example 16
CID 163265536
WO2022086828, Example 2
CID 163265561
WO2022086828, Example 285
CID 163265598
WO2022086828, Example 228
CID 163265625
WO2022086828, Example 108
CID 163265626

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide (CID 163265674) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NCC(F)(F)C(C)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
The InChIKey is DKNKEEKATVDSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O2/c1-13-3-8-17(14-9-10-36-18(11-14)34-22(32)35-36)20(26)19(13)21(37)33-12-24(27,28)23(2,38)15-4-6-16(7-5-15)25(29,30)31/h3-11,38H,12H2,1-2H3,(H2,32,35)(H,33,37).
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide has a molecular weight of 537.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 163265674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).