8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

C22H24ClFN4O — CID 57459494

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H24ClFN4O/c1-29-18-4-2-3-16(24)20(18)15-7-10-27(11-8-15)17-9-12-28-19(13-14-5-6-14)25-26-22(28)21(17)23/h2-4,9,12,14-15H,5-8,10-11,13H2,1H3
InChIKeyPUHYFBVVUMFVNP-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.87
Rot. Bonds5

About 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459494) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459494
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1cccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H24ClFN4O/c1-29-18-4-2-3-16(24)20(18)15-7-10-27(11-8-15)17-9-12-28-19(13-14-5-6-14)25-26-22(28)21(17)23/h2-4,9,12,14-15H,5-8,10-11,13H2,1H3
InChIKeyPUHYFBVVUMFVNP-UHFFFAOYSA-N
XLogP4.87
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 57459494) is 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is COc1cccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is PUHYFBVVUMFVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c1-29-18-4-2-3-16(24)20(18)15-7-10-27(11-8-15)17-9-12-28-19(13-14-5-6-14)25-26-22(28)21(17)23/h2-4,9,12,14-15H,5-8,10-11,13H2,1H3.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 414.91 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropylmethyl)-7-[4-(2-fluoro-6-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).