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

C18H17F4N5O3S — CID 170064306

IUPAC(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(F)c(-c4c(F)cc(F)cc4F)n3n2)[C@H](O)C1
InChIInChI=1S/C18H17F4N5O3S/c1-31(29,30)26-3-2-14(15(28)8-26)24-18-23-7-10-6-13(22)17(27(10)25-18)16-11(20)4-9(19)5-12(16)21/h4-7,14-15,28H,2-3,8H2,1H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyKQXQWLRLPZKNES-HUUCEWRRSA-N
MW459.43 g/mol
LogP1.76
Rot. Bonds4

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

(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 170064306) has the molecular formula C18H17F4N5O3S and a molecular weight of 459.43 g/mol. Its IUPAC name is (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID170064306
Molecular FormulaC18H17F4N5O3S
Molecular Weight459.43 g/mol
Exact Mass459.10
IUPAC Name(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(F)c(-c4c(F)cc(F)cc4F)n3n2)[C@H](O)C1
InChIInChI=1S/C18H17F4N5O3S/c1-31(29,30)26-3-2-14(15(28)8-26)24-18-23-7-10-6-13(22)17(27(10)25-18)16-11(20)4-9(19)5-12(16)21/h4-7,14-15,28H,2-3,8H2,1H3,(H,24,25)/t14-,15-/m1/s1
InChIKeyKQXQWLRLPZKNES-HUUCEWRRSA-N
XLogP1.76
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3R,4R)-4-[[5-fluoro-7-(5-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169116972
(3R,4R)-4-[[5-fluoro-7-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(3R,4R)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117547
(3R,4R)-4-[[5-fluoro-7-[5-(trifluoromethyl)-3,4-didehydropyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117952
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117867
(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
CID 170061736
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117138
(3R,4R)-1-cyclopropylsulfonyl-4-[(5-fluoro-7-prop-1-en-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
CID 170061519
(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 169117785
(3R,4S)-4-[[5-chloro-7-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688696
(3S,4R)-4-[[5-chloro-7-(1-ethylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 176688704

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 170064306) is (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CC[C@@H](Nc2ncc3cc(F)c(-c4c(F)cc(F)cc4F)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is KQXQWLRLPZKNES-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17F4N5O3S/c1-31(29,30)26-3-2-14(15(28)8-26)24-18-23-7-10-6-13(22)17(27(10)25-18)16-11(20)4-9(19)5-12(16)21/h4-7,14-15,28H,2-3,8H2,1H3,(H,24,25)/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 459.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 170064306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).