1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one

C26H29F2N5O — CID 148632611

About 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one

1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 148632611) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 148632611
• Molecular Formula: C26H29F2N5O
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.23
• IUPAC Name: 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one
• SMILES: CCCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc5nc(C)nn5c4)c(CC(F)F)c3c2)CC1
• InChI: InChI=1S/C26H29F2N5O/c1-3-4-25(34)32-11-9-17(10-12-32)18-5-7-22-20(13-18)21(14-23(27)28)26(30-22)19-6-8-24-29-16(2)31-33(24)15-19/h5-8,13,15,17,23,30H,3-4,9-12,14H2,1-2H3
• InChIKey: NILDJRXTGGOSCK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one (CID 148632611) is 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2ccc3[nH]c(-c4ccc5nc(C)nn5c4)c(CC(F)F)c3c2)CC1.

What is the InChIKey of 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

The InChIKey is NILDJRXTGGOSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O/c1-3-4-25(34)32-11-9-17(10-12-32)18-5-7-22-20(13-18)21(14-23(27)28)26(30-22)19-6-8-24-29-16(2)31-33(24)15-19/h5-8,13,15,17,23,30H,3-4,9-12,14H2,1-2H3.

What are the key properties of 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one?

1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 465.55 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2,2-difluoroethyl)-2-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 148632611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).