5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

C24H29F3N8O3S — CID 123999714

About 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 123999714) has the molecular formula C24H29F3N8O3S and a molecular weight of 566.61 g/mol. Its IUPAC name is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 123999714
• Molecular Formula: C24H29F3N8O3S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.20
• IUPAC Name: 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine
• SMILES: CS(=O)(=O)N1CCN(Cc2cc3c(N4CC5CCC4CO5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1
• InChI: InChI=1S/C24H29F3N8O3S/c1-39(36,37)33-6-4-32(5-7-33)11-15-8-20-23(34-13-17-3-2-16(34)14-38-17)30-22(31-35(20)12-15)18-10-29-21(28)9-19(18)24(25,26)27/h8-10,12,16-17H,2-7,11,13-14H2,1H3,(H2,28,29)
• InChIKey: RJPOZLNZSZCCEO-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 123999714) is 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is CS(=O)(=O)N1CCN(Cc2cc3c(N4CC5CCC4CO5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1.

What is the InChIKey of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RJPOZLNZSZCCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O3S/c1-39(36,37)33-6-4-32(5-7-33)11-15-8-20-23(34-13-17-3-2-16(34)14-38-17)30-22(31-35(20)12-15)18-10-29-21(28)9-19(18)24(25,26)27/h8-10,12,16-17H,2-7,11,13-14H2,1H3,(H2,28,29).

What are the key properties of 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine?

5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 566.61 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123999714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).