3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine

C23H20IN3 — CID 70667052

IUPAC3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine
SMILESCc1cncc(-c2cc(C3=CC[C@](C)(I)N=C3)cc(-c3cccnc3)c2)c1
InChIInChI=1S/C23H20IN3/c1-16-8-22(14-26-12-16)21-10-19(17-4-3-7-25-13-17)9-20(11-21)18-5-6-23(2,24)27-15-18/h3-5,7-15H,6H2,1-2H3/t23-/m1/s1
InChIKeyTYXXQFQYWODFSF-HSZRJFAPSA-N
MW465.34 g/mol
LogP6.13
Rot. Bonds3

About 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine

3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine (PubChem CID 70667052) has the molecular formula C23H20IN3 and a molecular weight of 465.34 g/mol. Its IUPAC name is 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine.

Molecular Properties

Compound Name3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine
PubChem CID70667052
Molecular FormulaC23H20IN3
Molecular Weight465.34 g/mol
Exact Mass465.07
IUPAC Name3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine
SMILESCc1cncc(-c2cc(C3=CC[C@](C)(I)N=C3)cc(-c3cccnc3)c2)c1
InChIInChI=1S/C23H20IN3/c1-16-8-22(14-26-12-16)21-10-19(17-4-3-7-25-13-17)9-20(11-21)18-5-6-23(2,24)27-15-18/h3-5,7-15H,6H2,1-2H3/t23-/m1/s1
InChIKeyTYXXQFQYWODFSF-HSZRJFAPSA-N
XLogP6.13
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine?
The IUPAC name of 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine (CID 70667052) is 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine.
What is the SMILES notation for 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine?
The canonical SMILES for 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine is Cc1cncc(-c2cc(C3=CC[C@](C)(I)N=C3)cc(-c3cccnc3)c2)c1.
What is the InChIKey of 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine?
The InChIKey is TYXXQFQYWODFSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20IN3/c1-16-8-22(14-26-12-16)21-10-19(17-4-3-7-25-13-17)9-20(11-21)18-5-6-23(2,24)27-15-18/h3-5,7-15H,6H2,1-2H3/t23-/m1/s1.
What are the key properties of 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine?
3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine has a molecular weight of 465.34 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-iodo-2-methyl-3H-pyridin-5-yl]-5-pyridin-3-ylphenyl]-5-methylpyridine is sourced from PubChem (CID 70667052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).