(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

C17H22FN5O3S — CID 170061519

IUPAC(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
SMILESC=C(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)C4CC4)C[C@H]3O)nn12
InChIInChI=1S/C17H22FN5O3S/c1-10(2)14-7-12(18)15-8-19-17(21-23(14)15)20-13-5-6-22(9-16(13)24)27(25,26)11-3-4-11/h7-8,11,13,16,24H,1,3-6,9H2,2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyDGTVEZFEJNDRMH-CZUORRHYSA-N
MW395.46 g/mol
LogP1.24
Rot. Bonds5

About (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

(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 (PubChem CID 170061519) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170061519
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Name(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
SMILESC=C(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)C4CC4)C[C@H]3O)nn12
InChIInChI=1S/C17H22FN5O3S/c1-10(2)14-7-12(18)15-8-19-17(21-23(14)15)20-13-5-6-22(9-16(13)24)27(25,26)11-3-4-11/h7-8,11,13,16,24H,1,3-6,9H2,2H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyDGTVEZFEJNDRMH-CZUORRHYSA-N
XLogP1.24
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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)-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-[[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-[[6-fluoro-7-(2,4,6-trifluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 170064306
N-[(3R,4R)-1-(benzenesulfonyl)-3-fluoropiperidin-4-yl]-5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170063901
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
[(3S,4R)-4-[[5-fluoro-7-(3,3,3-trifluoroprop-1-en-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-yl] acetate
CID 169117674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(=O)(=O)C4CC4)C[C@H]3O)nn12.
What is the InChIKey of (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?
The InChIKey is DGTVEZFEJNDRMH-CZUORRHYSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-10(2)14-7-12(18)15-8-19-17(21-23(14)15)20-13-5-6-22(9-16(13)24)27(25,26)11-3-4-11/h7-8,11,13,16,24H,1,3-6,9H2,2H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170061519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).