(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

C23H19N3O3 — CID 68789843

IUPAC(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESO=C(ON1CCC(O)C1)c1ccnc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C23H19N3O3/c27-21-10-13-26(16-21)29-23(28)20-9-12-25-22(14-20)19-7-5-17(6-8-19)3-4-18-2-1-11-24-15-18/h1-2,5-9,11-12,14-15,21,27H,10,13,16H2
InChIKeyLOZAQQUTNCEBJH-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.68
Rot. Bonds3

About (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate

(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (PubChem CID 68789843) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
PubChem CID68789843
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
SMILESO=C(ON1CCC(O)C1)c1ccnc(-c2ccc(C#Cc3cccnc3)cc2)c1
InChIInChI=1S/C23H19N3O3/c27-21-10-13-26(16-21)29-23(28)20-9-12-25-22(14-20)19-7-5-17(6-8-19)3-4-18-2-1-11-24-15-18/h1-2,5-9,11-12,14-15,21,27H,10,13,16H2
InChIKeyLOZAQQUTNCEBJH-UHFFFAOYSA-N
XLogP2.68
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-2-(3-morpholin-4-ylazetidin-1-yl)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxamide
CID 87562404
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-(pyridin-3-ylsulfonylamino)pyridine-4-carboxylate
CID 68756203
methyl 2-[(4-hydroxybenzoyl)amino]-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68755887
methyl 2-(methanesulfonamido)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68759808
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(4-methoxy-2-pyridinyl)phenyl]methanone
CID 122572750
methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68755235
N-hydroxy-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-2-carboxamide
CID 87563576
methyl 2-(ethylcarbamoylamino)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate
CID 68756538

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate (CID 68789843) is (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is O=C(ON1CCC(O)C1)c1ccnc(-c2ccc(C#Cc3cccnc3)cc2)c1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
The InChIKey is LOZAQQUTNCEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c27-21-10-13-26(16-21)29-23(28)20-9-12-25-22(14-20)19-7-5-17(6-8-19)3-4-18-2-1-11-24-15-18/h1-2,5-9,11-12,14-15,21,27H,10,13,16H2.
What are the key properties of (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate?
(3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl) 2-[4-(2-pyridin-3-ylethynyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 68789843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).