3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

C18H18F2N6O2 — CID 136777743

IUPAC3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)c(=O)[nH]1
InChIInChI=1S/C18H18F2N6O2/c1-10-21-16-15(17(27)22-10)23-24-26(16)9-11-3-2-6-25(8-11)18(28)13-7-12(19)4-5-14(13)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,21,22,27)/t11-/m1/s1
InChIKeyVYYKAMBZQSBGSE-LLVKDONJSA-N
MW388.38 g/mol
LogP1.65
Rot. Bonds3

About 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777743) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136777743
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)c(=O)[nH]1
InChIInChI=1S/C18H18F2N6O2/c1-10-21-16-15(17(27)22-10)23-24-26(16)9-11-3-2-6-25(8-11)18(28)13-7-12(19)4-5-14(13)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,21,22,27)/t11-/m1/s1
InChIKeyVYYKAMBZQSBGSE-LLVKDONJSA-N
XLogP1.65
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777716
5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136691299
3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777740
3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777682
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136907942
[3-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-(2,5-difluorophenyl)methanone
CID 91911875
5-[(3S)-3-[(4-fluorophenoxy)methyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95867474
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
[(3R)-3-aminopiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102978340
5-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477727
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477742

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136777743) is 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)c3cc(F)ccc3F)C2)c(=O)[nH]1.
What is the InChIKey of 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VYYKAMBZQSBGSE-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c1-10-21-16-15(17(27)22-10)23-24-26(16)9-11-3-2-6-25(8-11)18(28)13-7-12(19)4-5-14(13)20/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,21,22,27)/t11-/m1/s1.
What are the key properties of 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 388.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).