1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C19H16F5N5O — CID 112833945

IUPAC1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C19H16F5N5O/c1-9-12(10(2)29-18(25-9)26-17(27-29)19(22,23)24)3-4-16(30)28-6-5-13-14(21)7-11(20)8-15(13)28/h7-8H,3-6H2,1-2H3
InChIKeyMZVAHKWLGRYOBK-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.56
Rot. Bonds3

About 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one

1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 112833945) has the molecular formula C19H16F5N5O and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
PubChem CID112833945
Molecular FormulaC19H16F5N5O
Molecular Weight425.36 g/mol
Exact Mass425.13
IUPAC Name1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2c(F)cc(F)cc21
InChIInChI=1S/C19H16F5N5O/c1-9-12(10(2)29-18(25-9)26-17(27-29)19(22,23)24)3-4-16(30)28-6-5-13-14(21)7-11(20)8-15(13)28/h7-8H,3-6H2,1-2H3
InChIKeyMZVAHKWLGRYOBK-UHFFFAOYSA-N
XLogP3.56
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one with MolForge

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Related Compounds

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 46588645
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 25335866
1-(3,5-dimethylpiperidin-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 51265492
N-[(3,5-difluorophenyl)methyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 37391156
1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 55931438
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one
CID 120660207
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]propan-1-one
CID 55485650
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 9488501
N-[2-(azepan-1-yl)phenyl]-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46540374
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414
N-cyclopentyl-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 17445392
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-phenylpropanamide
CID 17460504

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 112833945) is 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCc2c(F)cc(F)cc21.
What is the InChIKey of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The InChIKey is MZVAHKWLGRYOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N5O/c1-9-12(10(2)29-18(25-9)26-17(27-29)19(22,23)24)3-4-16(30)28-6-5-13-14(21)7-11(20)8-15(13)28/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 425.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-difluoro-2,3-dihydroindol-1-yl)-3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 112833945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).