[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone

C21H27N5O3 — CID 135106206

IUPAC[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C21H27N5O3/c1-14-10-17(24-23-14)11-16-12-26(13-19(16)27)20(28)15-5-8-25(9-6-15)21(29)18-4-2-3-7-22-18/h2-4,7,10,15-16,19,27H,5-6,8-9,11-13H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyYACXONJZFVZNJU-APWZRJJASA-N
MW397.48 g/mol
LogP1.03
Rot. Bonds4

About [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone

[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 135106206) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
PubChem CID135106206
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
SMILESCc1cc(C[C@@H]2CN(C(=O)C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C21H27N5O3/c1-14-10-17(24-23-14)11-16-12-26(13-19(16)27)20(28)15-5-8-25(9-6-15)21(29)18-4-2-3-7-22-18/h2-4,7,10,15-16,19,27H,5-6,8-9,11-13H2,1H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyYACXONJZFVZNJU-APWZRJJASA-N
XLogP1.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 135103031
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 134707181
1-[4-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 110814030
2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 134709106
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 134708972
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 135101939
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(pyridin-3-ylamino)ethanone
CID 155492000
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone
CID 155499899
(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135096835
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135090246
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-prop-2-enoxyphenyl)methanone
CID 135096905

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone (CID 135106206) is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone is Cc1cc(C[C@@H]2CN(C(=O)C3CCN(C(=O)c4ccccn4)CC3)C[C@@H]2O)n[nH]1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is YACXONJZFVZNJU-APWZRJJASA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14-10-17(24-23-14)11-16-12-26(13-19(16)27)20(28)15-5-8-25(9-6-15)21(29)18-4-2-3-7-22-18/h2-4,7,10,15-16,19,27H,5-6,8-9,11-13H2,1H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone?
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 397.48 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 135106206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).