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

C21H30N6O4 — CID 175466660

IUPAC(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2cn(C(C(=O)N3CC(O)C[C@@H]3C(=O)NC)C(C)(C)C)nn2)cn1
InChIInChI=1S/C21H30N6O4/c1-6-31-17-8-7-13(10-23-17)15-12-27(25-24-15)18(21(2,3)4)20(30)26-11-14(28)9-16(26)19(29)22-5/h7-8,10,12,14,16,18,28H,6,9,11H2,1-5H3,(H,22,29)/t14?,16-,18?/m1/s1
InChIKeyAUPURGXBSVZEIV-BFHRDPOASA-N
MW430.51 g/mol
LogP1.03
Rot. Bonds6

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

(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466660) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175466660
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCCOc1ccc(-c2cn(C(C(=O)N3CC(O)C[C@@H]3C(=O)NC)C(C)(C)C)nn2)cn1
InChIInChI=1S/C21H30N6O4/c1-6-31-17-8-7-13(10-23-17)15-12-27(25-24-15)18(21(2,3)4)20(30)26-11-14(28)9-16(26)19(29)22-5/h7-8,10,12,14,16,18,28H,6,9,11H2,1-5H3,(H,22,29)/t14?,16-,18?/m1/s1
InChIKeyAUPURGXBSVZEIV-BFHRDPOASA-N
XLogP1.03
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466117
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
(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-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466195
(2R)-1-[2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466074
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466660) is (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CCOc1ccc(-c2cn(C(C(=O)N3CC(O)C[C@@H]3C(=O)NC)C(C)(C)C)nn2)cn1.
What is the InChIKey of (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is AUPURGXBSVZEIV-BFHRDPOASA-N. The full InChI is InChI=1S/C21H30N6O4/c1-6-31-17-8-7-13(10-23-17)15-12-27(25-24-15)18(21(2,3)4)20(30)26-11-14(28)9-16(26)19(29)22-5/h7-8,10,12,14,16,18,28H,6,9,11H2,1-5H3,(H,22,29)/t14?,16-,18?/m1/s1.
What are the key properties of (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).