[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone

C19H19F2N5O — CID 50747275

IUPAC[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1
InChIInChI=1S/C19H19F2N5O/c1-11-5-3-6-13(9-11)14-7-4-8-25(14)18(27)17-23-19-22-12(2)10-15(16(20)21)26(19)24-17/h3,5-6,9-10,14,16H,4,7-8H2,1-2H3
InChIKeyIYRVZOFITVVSOD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.66
Rot. Bonds3

About [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone

[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone (PubChem CID 50747275) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
PubChem CID50747275
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
SMILESCc1cccc(C2CCCN2C(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1
InChIInChI=1S/C19H19F2N5O/c1-11-5-3-6-13(9-11)14-7-4-8-25(14)18(27)17-23-19-22-12(2)10-15(16(20)21)26(19)24-17/h3,5-6,9-10,14,16H,4,7-8H2,1-2H3
InChIKeyIYRVZOFITVVSOD-UHFFFAOYSA-N
XLogP3.66
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 32845370
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 7640907
(2,6-dimethoxyphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 50747261
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37333698
2-[1-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-4-yl]-2,3-dihydrochromen-4-one
CID 110214932
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
(2,6-dipyridin-2-yl-4-pyridinyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 171673570
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
(2-methoxyphenyl)-[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methanone
CID 95053415
(5-amino-2-methylphenyl)-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120622196
2-amino-3-methoxy-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120986995

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone (CID 50747275) is [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone is Cc1cccc(C2CCCN2C(=O)c2nc3nc(C)cc(C(F)F)n3n2)c1.
What is the InChIKey of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is IYRVZOFITVVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-11-5-3-6-13(9-11)14-7-4-8-25(14)18(27)17-23-19-22-12(2)10-15(16(20)21)26(19)24-17/h3,5-6,9-10,14,16H,4,7-8H2,1-2H3.
What are the key properties of [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone?
[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 371.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[2-(3-methylphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).