2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride

C21H20Cl2N4O2 — CID 166681443

IUPAC2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride
SMILESCl.NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C21H19ClN4O2.ClH/c22-18-2-1-8-25-21(18)28-16-7-11-26(13-16)19-4-3-15(12-17(19)20(23)27)14-5-9-24-10-6-14;/h1-6,8-10,12,16H,7,11,13H2,(H2,23,27);1H/t16-;/m0./s1
InChIKeyWCERQESCKKJJCY-NTISSMGPSA-N
MW431.32 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride

2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride (PubChem CID 166681443) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride
PubChem CID166681443
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride
SMILESCl.NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C21H19ClN4O2.ClH/c22-18-2-1-8-25-21(18)28-16-7-11-26(13-16)19-4-3-15(12-17(19)20(23)27)14-5-9-24-10-6-14;/h1-6,8-10,12,16H,7,11,13H2,(H2,23,27);1H/t16-;/m0./s1
InChIKeyWCERQESCKKJJCY-NTISSMGPSA-N
XLogP3.98
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride?
The IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride (CID 166681443) is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride is Cl.NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride?
The InChIKey is WCERQESCKKJJCY-NTISSMGPSA-N. The full InChI is InChI=1S/C21H19ClN4O2.ClH/c22-18-2-1-8-25-21(18)28-16-7-11-26(13-16)19-4-3-15(12-17(19)20(23)27)14-5-9-24-10-6-14;/h1-6,8-10,12,16H,7,11,13H2,(H2,23,27);1H/t16-;/m0./s1.
What are the key properties of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride?
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride has a molecular weight of 431.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 166681443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).