7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H17F6N5O2S — CID 170063850

About 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170063850) has the molecular formula C19H17F6N5O2S and a molecular weight of 493.43 g/mol. Its IUPAC name is 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

• Compound Name: 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• PubChem CID: 170063850
• Molecular Formula: C19H17F6N5O2S
• Molecular Weight: 493.43 g/mol
• Exact Mass: 493.10
• IUPAC Name: 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
• SMILES: CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c(F)ccc(C(F)F)c4F)n3n2)[C@H](F)C1
• InChI: InChI=1S/C19H17F6N5O2S/c1-33(31,32)29-5-4-13(12(22)8-29)27-19-26-7-15-11(21)6-14(30(15)28-19)16-10(20)3-2-9(17(16)23)18(24)25/h2-3,6-7,12-13,18H,4-5,8H2,1H3,(H,27,28)/t12-,13-/m1/s1
• InChIKey: IUAZLWDVGLANGU-CHWSQXEVSA-N
• XLogP: 3.54
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.43
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The IUPAC name of 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170063850) is 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

What is the SMILES notation for 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The canonical SMILES for 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c(F)ccc(C(F)F)c4F)n3n2)[C@H](F)C1.

What is the InChIKey of 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

The InChIKey is IUAZLWDVGLANGU-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H17F6N5O2S/c1-33(31,32)29-5-4-13(12(22)8-29)27-19-26-7-15-11(21)6-14(30(15)28-19)16-10(20)3-2-9(17(16)23)18(24)25/h2-3,6-7,12-13,18H,4-5,8H2,1H3,(H,27,28)/t12-,13-/m1/s1.

What are the key properties of 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?

7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 493.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(difluoromethyl)-2,6-difluorophenyl]-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170063850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).