8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C23H20Cl2FN5 — CID 58398032

IUPAC8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(-c2cccn3nc(CC4CCN(c5ccnc(Cl)c5)CC4)nc23)c(Cl)c1
InChIInChI=1S/C23H20Cl2FN5/c24-20-13-16(26)3-4-18(20)19-2-1-9-31-23(19)28-22(29-31)12-15-6-10-30(11-7-15)17-5-8-27-21(25)14-17/h1-5,8-9,13-15H,6-7,10-12H2
InChIKeySBFHHLNOLWCNGS-UHFFFAOYSA-N
MW456.35 g/mol
LogP5.70
Rot. Bonds4

About 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 58398032) has the molecular formula C23H20Cl2FN5 and a molecular weight of 456.35 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID58398032
Molecular FormulaC23H20Cl2FN5
Molecular Weight456.35 g/mol
Exact Mass455.11
IUPAC Name8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESFc1ccc(-c2cccn3nc(CC4CCN(c5ccnc(Cl)c5)CC4)nc23)c(Cl)c1
InChIInChI=1S/C23H20Cl2FN5/c24-20-13-16(26)3-4-18(20)19-2-1-9-31-23(19)28-22(29-31)12-15-6-10-30(11-7-15)17-5-8-27-21(25)14-17/h1-5,8-9,13-15H,6-7,10-12H2
InChIKeySBFHHLNOLWCNGS-UHFFFAOYSA-N
XLogP5.70
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 21066087
1-[(4-Chlorophenyl)methyl]-4-[4-(2-methylphenyl)-1-piperazinyl]pyrazolo[3,4-d]pyrimidine
CID 1542103
4-[6-(4-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329455
4-[6-(4-Methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329456
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-6-(4-pyridinyl)-
CID 5329460
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
Pyrazolo[1,5-a]pyrimidine, 3-(4-fluorophenyl)-6-(4-pyridinyl)-
CID 5329462
4-[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329463
4-[3-(3-Chloro-4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329464
4-[3-(Cyclohex-1-en-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329474
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426
3-[1-(2,6-Dichloro-3-fluorophenyl)ethyl]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 46196411

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 58398032) is 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is Fc1ccc(-c2cccn3nc(CC4CCN(c5ccnc(Cl)c5)CC4)nc23)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is SBFHHLNOLWCNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5/c24-20-13-16(26)3-4-18(20)19-2-1-9-31-23(19)28-22(29-31)12-15-6-10-30(11-7-15)17-5-8-27-21(25)14-17/h1-5,8-9,13-15H,6-7,10-12H2.
What are the key properties of 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 456.35 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenyl)-2-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 58398032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).