6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C23H21ClF2N6 — CID 58398004

IUPAC6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(N2CCC(Cc3nc4c(-c5ccc(F)c(F)c5)cc(Cl)cn4n3)CC2)ncn1
InChIInChI=1S/C23H21ClF2N6/c1-14-8-22(28-13-27-14)31-6-4-15(5-7-31)9-21-29-23-18(11-17(24)12-32(23)30-21)16-2-3-19(25)20(26)10-16/h2-3,8,10-13,15H,4-7,9H2,1H3
InChIKeyATHNCXZKOZYULU-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.89
Rot. Bonds4

About 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 58398004) has the molecular formula C23H21ClF2N6 and a molecular weight of 454.91 g/mol. Its IUPAC name is 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID58398004
Molecular FormulaC23H21ClF2N6
Molecular Weight454.91 g/mol
Exact Mass454.15
IUPAC Name6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1cc(N2CCC(Cc3nc4c(-c5ccc(F)c(F)c5)cc(Cl)cn4n3)CC2)ncn1
InChIInChI=1S/C23H21ClF2N6/c1-14-8-22(28-13-27-14)31-6-4-15(5-7-31)9-21-29-23-18(11-17(24)12-32(23)30-21)16-2-3-19(25)20(26)10-16/h2-3,8,10-13,15H,4-7,9H2,1H3
InChIKeyATHNCXZKOZYULU-UHFFFAOYSA-N
XLogP4.89
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 58398004) is 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is Cc1cc(N2CCC(Cc3nc4c(-c5ccc(F)c(F)c5)cc(Cl)cn4n3)CC2)ncn1.
What is the InChIKey of 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is ATHNCXZKOZYULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N6/c1-14-8-22(28-13-27-14)31-6-4-15(5-7-31)9-21-29-23-18(11-17(24)12-32(23)30-21)16-2-3-19(25)20(26)10-16/h2-3,8,10-13,15H,4-7,9H2,1H3.
What are the key properties of 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?
6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 454.91 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(3,4-difluorophenyl)-2-[[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 58398004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).