4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

C20H28N6O4 — CID 175466117

IUPAC4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(-c2ccc(OC)nc2)nn1)C(C)(C)C
InChIInChI=1S/C20H28N6O4/c1-20(2,3)17(19(29)25-10-13(27)8-15(25)18(28)21-4)26-11-14(23-24-26)12-6-7-16(30-5)22-9-12/h6-7,9,11,13,15,17,27H,8,10H2,1-5H3,(H,21,28)/t13?,15?,17-/m1/s1
InChIKeyHLBJTRJEPZELPI-PUJMQQBBSA-N
MW416.48 g/mol
LogP0.64
Rot. Bonds5

About 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide

4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466117) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID175466117
Molecular FormulaC20H28N6O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(-c2ccc(OC)nc2)nn1)C(C)(C)C
InChIInChI=1S/C20H28N6O4/c1-20(2,3)17(19(29)25-10-13(27)8-15(25)18(28)21-4)26-11-14(23-24-26)12-6-7-16(30-5)22-9-12/h6-7,9,11,13,15,17,27H,8,10H2,1-5H3,(H,21,28)/t13?,15?,17-/m1/s1
InChIKeyHLBJTRJEPZELPI-PUJMQQBBSA-N
XLogP0.64
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466660
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151813
1-[(2S)-3,3-dimethyl-2-[4-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151599
(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465935
1-[(2S)-2-[4-(3-chlorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466199
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151814
1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466680
(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466074
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-(4-methoxybenzoyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151782
4-hydroxy-1-[(2S)-2-[4-(4-methoxybenzoyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466521

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide (CID 175466117) is 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(-c2ccc(OC)nc2)nn1)C(C)(C)C.
What is the InChIKey of 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HLBJTRJEPZELPI-PUJMQQBBSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-20(2,3)17(19(29)25-10-13(27)8-15(25)18(28)21-4)26-11-14(23-24-26)12-6-7-16(30-5)22-9-12/h6-7,9,11,13,15,17,27H,8,10H2,1-5H3,(H,21,28)/t13?,15?,17-/m1/s1.
What are the key properties of 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide?
4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).