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

C18H21FN6O4S — CID 169118051

IUPAC(3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1cccc(-c2cc(F)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)n1
InChIInChI=1S/C18H21FN6O4S/c1-29-17-5-3-4-12(21-17)14-8-11(19)15-9-20-18(23-25(14)15)22-13-6-7-24(10-16(13)26)30(2,27)28/h3-5,8-9,13,16,26H,6-7,10H2,1-2H3,(H,22,23)/t13-,16-/m1/s1
InChIKeyBOYWOROIANIVPS-CZUORRHYSA-N
MW436.47 g/mol
LogP0.75
Rot. Bonds5

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

(3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 169118051) has the molecular formula C18H21FN6O4S and a molecular weight of 436.47 g/mol. Its IUPAC name is (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID169118051
Molecular FormulaC18H21FN6O4S
Molecular Weight436.47 g/mol
Exact Mass436.13
IUPAC Name(3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
SMILESCOc1cccc(-c2cc(F)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)n1
InChIInChI=1S/C18H21FN6O4S/c1-29-17-5-3-4-12(21-17)14-8-11(19)15-9-20-18(23-25(14)15)22-13-6-7-24(10-16(13)26)30(2,27)28/h3-5,8-9,13,16,26H,6-7,10H2,1-2H3,(H,22,23)/t13-,16-/m1/s1
InChIKeyBOYWOROIANIVPS-CZUORRHYSA-N
XLogP0.75
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol (CID 169118051) is (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)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-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is COc1cccc(-c2cc(F)c3cnc(N[C@@H]4CCN(S(C)(=O)=O)C[C@H]4O)nn23)n1.
What is the InChIKey of (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is BOYWOROIANIVPS-CZUORRHYSA-N. The full InChI is InChI=1S/C18H21FN6O4S/c1-29-17-5-3-4-12(21-17)14-8-11(19)15-9-20-18(23-25(14)15)22-13-6-7-24(10-16(13)26)30(2,27)28/h3-5,8-9,13,16,26H,6-7,10H2,1-2H3,(H,22,23)/t13-,16-/m1/s1.
What are the key properties of (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 436.47 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[5-fluoro-7-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 169118051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).