2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

C20H19N5O3 — CID 122191475

IUPAC2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(10-14-4-2-1-3-5-14)24-9-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)6-8-21-17/h1-6,8,11,13,16H,7,9-10,12H2,(H,27,28)
InChIKeyUDLIRBRLDRLGEC-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.05
Rot. Bonds5

About 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid

2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191475) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191475
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(10-14-4-2-1-3-5-14)24-9-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)6-8-21-17/h1-6,8,11,13,16H,7,9-10,12H2,(H,27,28)
InChIKeyUDLIRBRLDRLGEC-UHFFFAOYSA-N
XLogP2.05
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid (CID 122191475) is 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1.
What is the InChIKey of 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is UDLIRBRLDRLGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-19(10-14-4-2-1-3-5-14)24-9-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)6-8-21-17/h1-6,8,11,13,16H,7,9-10,12H2,(H,27,28).
What are the key properties of 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2-phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).