(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

C18H16F4N6O3S — CID 169117952

IUPAC(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c#cc(C(F)(F)F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C18H16F4N6O3S/c1-32(30,31)27-5-4-13(16(29)9-27)25-17-24-8-15-11(19)6-14(28(15)26-17)12-3-2-10(7-23-12)18(20,21)22/h6-8,13,16,29H,4-5,9H2,1H3,(H,25,26)/t13-,16-/m1/s1
InChIKeyCNAUEFZJMDUYHW-CZUORRHYSA-N
MW472.42 g/mol
LogP1.36
Rot. Bonds4

About (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

(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 (PubChem CID 169117952) has the molecular formula C18H16F4N6O3S and a molecular weight of 472.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169117952
Molecular FormulaC18H16F4N6O3S
Molecular Weight472.42 g/mol
Exact Mass472.09
IUPAC Name(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c#cc(C(F)(F)F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C18H16F4N6O3S/c1-32(30,31)27-5-4-13(16(29)9-27)25-17-24-8-15-11(19)6-14(28(15)26-17)12-3-2-10(7-23-12)18(20,21)22/h6-8,13,16,29H,4-5,9H2,1H3,(H,25,26)/t13-,16-/m1/s1
InChIKeyCNAUEFZJMDUYHW-CZUORRHYSA-N
XLogP1.36
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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)-1-cyclopropylsulfonyl-4-[[5-fluoro-7-[5-(trifluoromethoxy)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 170061404
(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
5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117179
(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
(3R,4R)-1-cyclopropylsulfonyl-4-[[7-[4-(difluoromethyl)phenyl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
CID 170061160
(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
(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)-4-[[7-(4-methyl-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 169117547
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4c#cc(C(F)(F)F)cn4)n3n2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is CNAUEFZJMDUYHW-CZUORRHYSA-N. The full InChI is InChI=1S/C18H16F4N6O3S/c1-32(30,31)27-5-4-13(16(29)9-27)25-17-24-8-15-11(19)6-14(28(15)26-17)12-3-2-10(7-23-12)18(20,21)22/h6-8,13,16,29H,4-5,9H2,1H3,(H,25,26)/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.42 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169117952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).