[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

C22H20ClN3O — CID 56663549

IUPAC[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C22H20ClN3O/c1-15-11-20(16-5-2-7-18(23)12-16)25-14-19(15)21-8-4-10-26(21)22(27)17-6-3-9-24-13-17/h2-3,5-7,9,11-14,21H,4,8,10H2,1H3
InChIKeySDKATNVLPVSSHK-UHFFFAOYSA-N
MW377.88 g/mol
LogP5.08
Rot. Bonds3

About [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 56663549) has the molecular formula C22H20ClN3O and a molecular weight of 377.88 g/mol. Its IUPAC name is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID56663549
Molecular FormulaC22H20ClN3O
Molecular Weight377.88 g/mol
Exact Mass377.13
IUPAC Name[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESCc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1
InChIInChI=1S/C22H20ClN3O/c1-15-11-20(16-5-2-7-18(23)12-16)25-14-19(15)21-8-4-10-26(21)22(27)17-6-3-9-24-13-17/h2-3,5-7,9,11-14,21H,4,8,10H2,1H3
InChIKeySDKATNVLPVSSHK-UHFFFAOYSA-N
XLogP5.08
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.88
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 56663549) is [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1.
What is the InChIKey of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is SDKATNVLPVSSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O/c1-15-11-20(16-5-2-7-18(23)12-16)25-14-19(15)21-8-4-10-26(21)22(27)17-6-3-9-24-13-17/h2-3,5-7,9,11-14,21H,4,8,10H2,1H3.
What are the key properties of [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
[2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 377.88 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(3-chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 56663549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).