(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

C21H22F4N6O3S — CID 169117737

About (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (PubChem CID 169117737) has the molecular formula C21H22F4N6O3S and a molecular weight of 514.51 g/mol. Its IUPAC name is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
• PubChem CID: 169117737
• Molecular Formula: C21H22F4N6O3S
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.14
• IUPAC Name: (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
• SMILES: O=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(CC(F)(F)F)cn4)n3n2)[C@H](O)C1
• InChI: InChI=1S/C21H22F4N6O3S/c22-14-7-17(15-4-1-12(9-26-15)8-21(23,24)25)31-18(14)10-27-20(29-31)28-16-5-6-30(11-19(16)32)35(33,34)13-2-3-13/h1,4,7,9-10,13,16,19,32H,2-3,5-6,8,11H2,(H,28,29)/t16-,19-/m1/s1
• InChIKey: KTNJNQICXNXTNZ-VQIMIIECSA-N
• XLogP: 2.37
• TPSA: 112.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?

The IUPAC name of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (CID 169117737) is (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol.

What is the SMILES notation for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?

The canonical SMILES for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is O=S(=O)(C1CC1)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(CC(F)(F)F)cn4)n3n2)[C@H](O)C1.

What is the InChIKey of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?

The InChIKey is KTNJNQICXNXTNZ-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22F4N6O3S/c22-14-7-17(15-4-1-12(9-26-15)8-21(23,24)25)31-18(14)10-27-20(29-31)28-16-5-6-30(11-19(16)32)35(33,34)13-2-3-13/h1,4,7,9-10,13,16,19,32H,2-3,5-6,8,11H2,(H,28,29)/t16-,19-/m1/s1.

What are the key properties of (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?

(3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol has a molecular weight of 514.51 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 169117737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).