2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H23F6N9O2S — CID 178000737

About 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178000737) has the molecular formula C22H23F6N9O2S and a molecular weight of 591.54 g/mol. Its IUPAC name is 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 178000737
• Molecular Formula: C22H23F6N9O2S
• Molecular Weight: 591.54 g/mol
• Exact Mass: 591.16
• IUPAC Name: 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: CNc1nc(N[C@@H]2CCN(S(C)(=O)=O)CC2(F)F)nn2cc(F)c(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12
• InChI: InChI=1S/C22H23F6N9O2S/c1-11-30-14-5-4-13(31-19(14)36(11)10-22(26,27)28)16-12(23)8-37-17(16)18(29-2)33-20(34-37)32-15-6-7-35(40(3,38)39)9-21(15,24)25/h4-5,8,15H,6-7,9-10H2,1-3H3,(H2,29,32,33,34)/t15-/m1/s1
• InChIKey: OHFUROQQFHTCHO-OAHLLOKOSA-N
• XLogP: 3.27
• TPSA: 122.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178000737) is 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is CNc1nc(N[C@@H]2CCN(S(C)(=O)=O)CC2(F)F)nn2cc(F)c(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12.

What is the InChIKey of 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is OHFUROQQFHTCHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23F6N9O2S/c1-11-30-14-5-4-13(31-19(14)36(11)10-22(26,27)28)16-12(23)8-37-17(16)18(29-2)33-20(34-37)32-15-6-7-35(40(3,38)39)9-21(15,24)25/h4-5,8,15H,6-7,9-10H2,1-3H3,(H2,29,32,33,34)/t15-/m1/s1.

What are the key properties of 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 591.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4R)-3,3-difluoro-1-methylsulfonylpiperidin-4-yl]-6-fluoro-4-N-methyl-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178000737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).