8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

C22H24ClFN4O — CID 57459488

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H24ClFN4O/c1-29-19-5-4-16(24)13-17(19)15-6-9-27(10-7-15)18-8-11-28-20(12-14-2-3-14)25-26-22(28)21(18)23/h4-5,8,11,13-15H,2-3,6-7,9-10,12H2,1H3
InChIKeyTWDISXDNMABOAR-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.87
Rot. Bonds5

About 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 57459488) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID57459488
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H24ClFN4O/c1-29-19-5-4-16(24)13-17(19)15-6-9-27(10-7-15)18-8-11-28-20(12-14-2-3-14)25-26-22(28)21(18)23/h4-5,8,11,13-15H,2-3,6-7,9-10,12H2,1H3
InChIKeyTWDISXDNMABOAR-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-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 57459488) is 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is TWDISXDNMABOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c1-29-19-5-4-16(24)13-17(19)15-6-9-27(10-7-15)18-8-11-28-20(12-14-2-3-14)25-26-22(28)21(18)23/h4-5,8,11,13-15H,2-3,6-7,9-10,12H2,1H3.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-(5-fluoro-2-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-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 57459488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).