(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol

C17H14F5N5O3 — CID 134611411

IUPAC(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
SMILESCC(C)(O)[C@@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H14F5N5O3/c1-15(2,28)13(8-3-4-9-10(5-8)30-17(21,22)29-9)26-12-6-11(16(18,19)20)25-14-23-7-24-27(12)14/h3-7,13,26,28H,1-2H3/t13-/m0/s1
InChIKeyNMJZNLIJWMPCSH-ZDUSSCGKSA-N
MW431.32 g/mol
LogP3.39
Rot. Bonds4

About (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol (PubChem CID 134611411) has the molecular formula C17H14F5N5O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
PubChem CID134611411
Molecular FormulaC17H14F5N5O3
Molecular Weight431.32 g/mol
Exact Mass431.10
IUPAC Name(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
SMILESCC(C)(O)[C@@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C17H14F5N5O3/c1-15(2,28)13(8-3-4-9-10(5-8)30-17(21,22)29-9)26-12-6-11(16(18,19)20)25-14-23-7-24-27(12)14/h3-7,13,26,28H,1-2H3/t13-/m0/s1
InChIKeyNMJZNLIJWMPCSH-ZDUSSCGKSA-N
XLogP3.39
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol with MolForge

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Related Compounds

ethane;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-(1-fluoro-1-phosphanylethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate;methyl 2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate;methyl 2-[4-(1-phosphanylethoxy)phenyl]-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]acetate
CID 145221217
(1R)-2-methyl-1-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-ol
CID 134611491
N-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133311880
N-cyclopentyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1429528
N-[1-(4-pyrazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133327165
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
CID 122050380
N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 134611347
N-[(3-fluorophenyl)-phenylmethyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133350445
1-[[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]-2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 134611345
[1-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] hypofluorite
CID 145221169
N-(2-cyclobutyl-1-phenylethyl)-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133439544
3-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutan-2-ol
CID 135133776

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The IUPAC name of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol (CID 134611411) is (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol.
What is the SMILES notation for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The canonical SMILES for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol is CC(C)(O)[C@@H](Nc1cc(C(F)(F)F)nc2ncnn12)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The InChIKey is NMJZNLIJWMPCSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14F5N5O3/c1-15(2,28)13(8-3-4-9-10(5-8)30-17(21,22)29-9)26-12-6-11(16(18,19)20)25-14-23-7-24-27(12)14/h3-7,13,26,28H,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol has a molecular weight of 431.32 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol is sourced from PubChem (CID 134611411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).