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

C22H23ClF2N4O — CID 71461395

IUPAC8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H23ClF2N4O/c1-30-21-16(25)5-4-15(24)19(21)14-6-9-28(10-7-14)17-8-11-29-18(12-13-2-3-13)26-27-22(29)20(17)23/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3
InChIKeyOXFCYNMUHYQEJB-UHFFFAOYSA-N
MW432.90 g/mol
LogP5.01
Rot. Bonds5

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

8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 71461395) has the molecular formula C22H23ClF2N4O and a molecular weight of 432.90 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID71461395
Molecular FormulaC22H23ClF2N4O
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine
SMILESCOc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
InChIInChI=1S/C22H23ClF2N4O/c1-30-21-16(25)5-4-15(24)19(21)14-6-9-28(10-7-14)17-8-11-29-18(12-13-2-3-13)26-27-22(29)20(17)23/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3
InChIKeyOXFCYNMUHYQEJB-UHFFFAOYSA-N
XLogP5.01
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.90
LogP ≤ 55.01
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-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine (CID 71461395) is 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-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-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1.
What is the InChIKey of 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is OXFCYNMUHYQEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O/c1-30-21-16(25)5-4-15(24)19(21)14-6-9-28(10-7-14)17-8-11-29-18(12-13-2-3-13)26-27-22(29)20(17)23/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3.
What are the key properties of 8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-(cyclopropylmethyl)-7-[4-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 432.90 g/mol, XLogP of 5.01, 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-(3,6-difluoro-2-methoxyphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 71461395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).