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

C21H19ClN4O2 — CID 163660462

IUPAC2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide
SMILESNC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C21H19ClN4O2/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)/t16-/m1/s1
InChIKeyITYKWOZTZPVGLV-MRXNPFEDSA-N
MW394.86 g/mol
LogP3.55
Rot. Bonds5

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

2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide (PubChem CID 163660462) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide
PubChem CID163660462
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide
SMILESNC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C21H19ClN4O2/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)/t16-/m1/s1
InChIKeyITYKWOZTZPVGLV-MRXNPFEDSA-N
XLogP3.55
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide?
The IUPAC name of 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide (CID 163660462) is 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide.
What is the SMILES notation for 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide?
The canonical SMILES for 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide is NC(=O)c1cc(-c2ccncc2)ccc1N1CC[C@@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide?
The InChIKey is ITYKWOZTZPVGLV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19ClN4O2/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)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide?
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide has a molecular weight of 394.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-4-ylbenzamide is sourced from PubChem (CID 163660462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).