(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

C15H13Cl2N3O — CID 34608733

IUPAC(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C15H13Cl2N3O/c16-11-3-4-13(17)19-14(11)15(21)20-9-1-2-12(20)10-5-7-18-8-6-10/h3-8,12H,1-2,9H2/t12-/m0/s1
InChIKeyDSZXRVCXKNPTIJ-LBPRGKRZSA-N
MW322.20 g/mol
LogP3.76
Rot. Bonds2

About (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 34608733) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID34608733
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C15H13Cl2N3O/c16-11-3-4-13(17)19-14(11)15(21)20-9-1-2-12(20)10-5-7-18-8-6-10/h3-8,12H,1-2,9H2/t12-/m0/s1
InChIKeyDSZXRVCXKNPTIJ-LBPRGKRZSA-N
XLogP3.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 34608733) is (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is O=C(c1nc(Cl)ccc1Cl)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is DSZXRVCXKNPTIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c16-11-3-4-13(17)19-14(11)15(21)20-9-1-2-12(20)10-5-7-18-8-6-10/h3-8,12H,1-2,9H2/t12-/m0/s1.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 322.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 34608733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).