(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

C18H25ClF3N7O3S — CID 176688696

IUPAC(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
SMILESCS(=O)(=O)N1CC[C@H](Nc2ncc3c(Cl)nc(C4CCN(CC(F)(F)F)CC4)n3n2)[C@H](O)C1
InChIInChI=1S/C18H25ClF3N7O3S/c1-33(31,32)28-7-4-12(14(30)9-28)24-17-23-8-13-15(19)25-16(29(13)26-17)11-2-5-27(6-3-11)10-18(20,21)22/h8,11-12,14,30H,2-7,9-10H2,1H3,(H,24,26)/t12-,14+/m0/s1
InChIKeyKGQDFEBMKHOIMF-GXTWGEPZSA-N
MW511.96 g/mol
LogP1.33
Rot. Bonds5

About (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

(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 (PubChem CID 176688696) has the molecular formula C18H25ClF3N7O3S and a molecular weight of 511.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176688696
Molecular FormulaC18H25ClF3N7O3S
Molecular Weight511.96 g/mol
Exact Mass511.14
IUPAC Name(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
SMILESCS(=O)(=O)N1CC[C@H](Nc2ncc3c(Cl)nc(C4CCN(CC(F)(F)F)CC4)n3n2)[C@H](O)C1
InChIInChI=1S/C18H25ClF3N7O3S/c1-33(31,32)28-7-4-12(14(30)9-28)24-17-23-8-13-15(19)25-16(29(13)26-17)11-2-5-27(6-3-11)10-18(20,21)22/h8,11-12,14,30H,2-7,9-10H2,1H3,(H,24,26)/t12-,14+/m0/s1
InChIKeyKGQDFEBMKHOIMF-GXTWGEPZSA-N
XLogP1.33
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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
(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-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170060832
(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-[[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)-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)-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)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
CID 170061736
6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 169117774
4-[(5-chloro-4-iodo-2-pyridinyl)amino]-1-methylsulfonylpiperidin-3-ol
CID 155600042
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1CC[C@H](Nc2ncc3c(Cl)nc(C4CCN(CC(F)(F)F)CC4)n3n2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is KGQDFEBMKHOIMF-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H25ClF3N7O3S/c1-33(31,32)28-7-4-12(14(30)9-28)24-17-23-8-13-15(19)25-16(29(13)26-17)11-2-5-27(6-3-11)10-18(20,21)22/h8,11-12,14,30H,2-7,9-10H2,1H3,(H,24,26)/t12-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 511.96 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176688696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).