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

C19H20ClFN6O2 — CID 136777740

IUPAC3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)Cc3c(F)cccc3Cl)C2)c(=O)[nH]1
InChIInChI=1S/C19H20ClFN6O2/c1-11-22-18-17(19(29)23-11)24-25-27(18)10-12-4-3-7-26(9-12)16(28)8-13-14(20)5-2-6-15(13)21/h2,5-6,12H,3-4,7-10H2,1H3,(H,22,23,29)/t12-/m1/s1
InChIKeyJCNIHJGLILTUFA-GFCCVEGCSA-N
MW418.86 g/mol
LogP2.10
Rot. Bonds4

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

3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136777740) has the molecular formula C19H20ClFN6O2 and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID136777740
Molecular FormulaC19H20ClFN6O2
Molecular Weight418.86 g/mol
Exact Mass418.13
IUPAC Name3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2C[C@@H]2CCCN(C(=O)Cc3c(F)cccc3Cl)C2)c(=O)[nH]1
InChIInChI=1S/C19H20ClFN6O2/c1-11-22-18-17(19(29)23-11)24-25-27(18)10-12-4-3-7-26(9-12)16(28)8-13-14(20)5-2-6-15(13)21/h2,5-6,12H,3-4,7-10H2,1H3,(H,22,23,29)/t12-/m1/s1
InChIKeyJCNIHJGLILTUFA-GFCCVEGCSA-N
XLogP2.10
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136691299
3-[[(3R)-1-(2,5-difluorobenzoyl)piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777743
5-methyl-3-[[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777716
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481308
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
3-[[(2R)-1-(2-fluorobenzoyl)pyrrolidin-2-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136777682
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-(2-chloro-6-fluorophenyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505258
3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-5-propan-2-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136907942
2-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746530
2-(2,6-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62357455

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 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) is 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)Cc3c(F)cccc3Cl)C2)c(=O)[nH]1.
What is the InChIKey of 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JCNIHJGLILTUFA-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20ClFN6O2/c1-11-22-18-17(19(29)23-11)24-25-27(18)10-12-4-3-7-26(9-12)16(28)8-13-14(20)5-2-6-15(13)21/h2,5-6,12H,3-4,7-10H2,1H3,(H,22,23,29)/t12-/m1/s1.
What are the key properties of 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 418.86 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-3-yl]methyl]-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136777740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).