(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

C18H15F6N5O3S — CID 170062961

IUPAC(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c(F)c(F)c(F)c(F)c4F)n3n2)[C@H](O)C1
InChIInChI=1S/C18H15F6N5O3S/c1-33(31,32)28-3-2-8(11(30)6-28)26-18-25-5-10-7(19)4-9(29(10)27-18)12-13(20)15(22)17(24)16(23)14(12)21/h4-5,8,11,30H,2-3,6H2,1H3,(H,26,27)/t8-,11-/m1/s1
InChIKeyVEQBRPUGUAOUNQ-LDYMZIIASA-N
MW495.41 g/mol
LogP2.04
Rot. Bonds4

About (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol

(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 170062961) has the molecular formula C18H15F6N5O3S and a molecular weight of 495.41 g/mol. Its IUPAC name is (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID170062961
Molecular FormulaC18H15F6N5O3S
Molecular Weight495.41 g/mol
Exact Mass495.08
IUPAC Name(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c(F)c(F)c(F)c(F)c4F)n3n2)[C@H](O)C1
InChIInChI=1S/C18H15F6N5O3S/c1-33(31,32)28-3-2-8(11(30)6-28)26-18-25-5-10-7(19)4-9(29(10)27-18)12-13(20)15(22)17(24)16(23)14(12)21/h4-5,8,11,30H,2-3,6H2,1H3,(H,26,27)/t8-,11-/m1/s1
InChIKeyVEQBRPUGUAOUNQ-LDYMZIIASA-N
XLogP2.04
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 170062961) is (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c(F)c(F)c(F)c(F)c4F)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is VEQBRPUGUAOUNQ-LDYMZIIASA-N. The full InChI is InChI=1S/C18H15F6N5O3S/c1-33(31,32)28-3-2-8(11(30)6-28)26-18-25-5-10-7(19)4-9(29(10)27-18)12-13(20)15(22)17(24)16(23)14(12)21/h4-5,8,11,30H,2-3,6H2,1H3,(H,26,27)/t8-,11-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 495.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-fluoro-7-(2,3,4,5,6-pentafluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 170062961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).