N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

C21H25FN10O — CID 178001350

About N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 178001350) has the molecular formula C21H25FN10O and a molecular weight of 452.50 g/mol. Its IUPAC name is N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
• PubChem CID: 178001350
• Molecular Formula: C21H25FN10O
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.22
• IUPAC Name: N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
• SMILES: CNc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CCF)c4n3)c12
• InChI: InChI=1S/C21H25FN10O/c1-12(33)27-21(2)10-13(11-21)24-20-26-18(23-3)17-14(6-8-31(17)29-20)15-4-5-16-19(25-15)32(9-7-22)30-28-16/h4-6,8,13H,7,9-11H2,1-3H3,(H,27,33)(H2,23,24,26,29)
• InChIKey: VJCAYTLXROHHFY-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 126.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The IUPAC name of N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 178001350) is N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

What is the SMILES notation for N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The canonical SMILES for N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is CNc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CCF)c4n3)c12.

What is the InChIKey of N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

The InChIKey is VJCAYTLXROHHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN10O/c1-12(33)27-21(2)10-13(11-21)24-20-26-18(23-3)17-14(6-8-31(17)29-20)15-4-5-16-19(25-15)32(9-7-22)30-28-16/h4-6,8,13H,7,9-11H2,1-3H3,(H,27,33)(H2,23,24,26,29).

What are the key properties of N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?

N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 452.50 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 178001350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).