(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one

C19H25N5O3 — CID 170191394

IUPAC(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1
InChIInChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1
InChIKeyXETUQXXPWXBLQW-SKDZVZGDSA-N
MW371.44 g/mol
LogP1.48
Rot. Bonds6

About (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one (PubChem CID 170191394) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
PubChem CID170191394
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1
InChIInChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1
InChIKeyXETUQXXPWXBLQW-SKDZVZGDSA-N
XLogP1.48
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one (CID 170191394) is (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one is CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(-c2ccccn2)nn1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
The InChIKey is XETUQXXPWXBLQW-SKDZVZGDSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-4-17(26)16-9-13(25)10-23(16)19(27)18(12(2)3)24-11-15(21-22-24)14-7-5-6-8-20-14/h5-8,11-13,16,18,25H,4,9-10H2,1-3H3/t13-,16+,18+/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one?
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one has a molecular weight of 371.44 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one is sourced from PubChem (CID 170191394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).