6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H25F3N10O2S — CID 178001048

About 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178001048) has the molecular formula C22H25F3N10O2S and a molecular weight of 550.57 g/mol. Its IUPAC name is 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 178001048
• Molecular Formula: C22H25F3N10O2S
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.18
• IUPAC Name: 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: C/C=C/C1(F)CN(S(C)(=O)=O)CC[C@H]1Nc1nc(N)c2c(-c3ccc4nnn(CCF)c4n3)c(F)cn2n1
• InChI: InChI=1S/C22H25F3N10O2S/c1-3-7-22(25)12-33(38(2,36)37)9-6-16(22)28-21-29-19(26)18-17(13(24)11-35(18)31-21)14-4-5-15-20(27-14)34(10-8-23)32-30-15/h3-5,7,11,16H,6,8-10,12H2,1-2H3,(H3,26,28,29,31)/b7-3+/t16-,22?/m1/s1
• InChIKey: VGPGNHMQJXVDEL-HWQBKPEPSA-N
• XLogP: 1.96
• TPSA: 149.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178001048) is 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is C/C=C/C1(F)CN(S(C)(=O)=O)CC[C@H]1Nc1nc(N)c2c(-c3ccc4nnn(CCF)c4n3)c(F)cn2n1.

What is the InChIKey of 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is VGPGNHMQJXVDEL-HWQBKPEPSA-N. The full InChI is InChI=1S/C22H25F3N10O2S/c1-3-7-22(25)12-33(38(2,36)37)9-6-16(22)28-21-29-19(26)18-17(13(24)11-35(18)31-21)14-4-5-15-20(27-14)34(10-8-23)32-30-15/h3-5,7,11,16H,6,8-10,12H2,1-2H3,(H3,26,28,29,31)/b7-3+/t16-,22?/m1/s1.

What are the key properties of 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 550.57 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-2-N-[(4R)-3-fluoro-1-methylsulfonyl-3-[(E)-prop-1-enyl]piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178001048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).