(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

C16H14ClN7O2 — CID 170573659

IUPAC(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1cc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)nc(Cl)n1
InChIInChI=1S/C16H14ClN7O2/c1-23-8-6-16(26,14(23)25)12-9-24(22-21-12)13-4-2-3-10(19-13)11-5-7-18-15(17)20-11/h2-5,7,9,26H,6,8H2,1H3/t16-/m1/s1/i7D
InChIKeyBNZVMDYBSHFGHL-FGWWTVINSA-N
MW372.79 g/mol
LogP0.82
Rot. Bonds3

About (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 170573659) has the molecular formula C16H14ClN7O2 and a molecular weight of 372.79 g/mol. Its IUPAC name is (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID170573659
Molecular FormulaC16H14ClN7O2
Molecular Weight372.79 g/mol
Exact Mass372.10
IUPAC Name(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILES[2H]c1cc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)nc(Cl)n1
InChIInChI=1S/C16H14ClN7O2/c1-23-8-6-16(26,14(23)25)12-9-24(22-21-12)13-4-2-3-10(19-13)11-5-7-18-15(17)20-11/h2-5,7,9,26H,6,8H2,1H3/t16-/m1/s1/i7D
InChIKeyBNZVMDYBSHFGHL-FGWWTVINSA-N
XLogP0.82
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[(2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326652
(3R)-3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326312
3-hydroxy-1-methyl-3-[1-[6-[2-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]triazol-4-yl]pyrrolidin-2-one
CID 170326320
(3R)-3-[5-[6-[6-deuterio-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573550
3-amino-1-[6-[5-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
CID 170414060
1-[3-[4-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]triazol-1-yl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 175964528
3-[2-(6-chloro-2-pyridinyl)-1,3-thiazol-5-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170326818
(3R)-3-[5-[6-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170573518
3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170350746
(3S)-3-[2-(3-chlorophenyl)-1,3-oxazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 170351570
3-hydroxy-1-methyl-3-[1-methyl-5-[6-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]pyrazol-3-yl]pyrrolidin-2-one
CID 170326593
3-[5-[3-(4-amino-2-deuteriopyrido[3,2-d]pyrimidin-6-yl)phenyl]-1,2-oxazol-3-yl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 177263043

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 170573659) is (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is [2H]c1cc(-c2cccc(-n3cc([C@]4(O)CCN(C)C4=O)nn3)n2)nc(Cl)n1.
What is the InChIKey of (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is BNZVMDYBSHFGHL-FGWWTVINSA-N. The full InChI is InChI=1S/C16H14ClN7O2/c1-23-8-6-16(26,14(23)25)12-9-24(22-21-12)13-4-2-3-10(19-13)11-5-7-18-15(17)20-11/h2-5,7,9,26H,6,8H2,1H3/t16-/m1/s1/i7D.
What are the key properties of (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 372.79 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-[6-(2-chloro-6-deuteriopyrimidin-4-yl)-2-pyridinyl]triazol-4-yl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170573659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).