1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

C23H23F6N9O2 — CID 178001082

About 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone

1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 178001082) has the molecular formula C23H23F6N9O2 and a molecular weight of 571.49 g/mol. Its IUPAC name is 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 178001082
• Molecular Formula: C23H23F6N9O2
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.19
• IUPAC Name: 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone
• SMILES: CNc1nc(N[C@@H]2CCN(C(=O)CO)CC2(F)F)nn2cc(F)c(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12
• InChI: InChI=1S/C23H23F6N9O2/c1-11-31-14-4-3-13(32-20(14)37(11)10-23(27,28)29)17-12(24)7-38-18(17)19(30-2)34-21(35-38)33-15-5-6-36(16(40)8-39)9-22(15,25)26/h3-4,7,15,39H,5-6,8-10H2,1-2H3,(H2,30,33,34,35)/t15-/m1/s1
• InChIKey: SYDMAHUPOQXVCX-OAHLLOKOSA-N
• XLogP: 2.83
• TPSA: 125.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone (CID 178001082) is 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?

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

What is the InChIKey of 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is SYDMAHUPOQXVCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23F6N9O2/c1-11-31-14-4-3-13(32-20(14)37(11)10-23(27,28)29)17-12(24)7-38-18(17)19(30-2)34-21(35-38)33-15-5-6-36(16(40)8-39)9-22(15,25)26/h3-4,7,15,39H,5-6,8-10H2,1-2H3,(H2,30,33,34,35)/t15-/m1/s1.

What are the key properties of 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone?

1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 571.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3,3-difluoro-4-[[6-fluoro-4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 178001082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).