(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

C17H18F2N6O3S — CID 169116972

IUPAC(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C17H18F2N6O3S/c1-29(27,28)24-5-4-13(16(26)9-24)22-17-21-8-15-11(19)6-14(25(15)23-17)12-3-2-10(18)7-20-12/h2-3,6-8,13,16,26H,4-5,9H2,1H3,(H,22,23)/t13-,16-/m1/s1
InChIKeyIHBXSAZAZBKQRL-CZUORRHYSA-N
MW424.43 g/mol
LogP0.88
Rot. Bonds4

About (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

(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 (PubChem CID 169116972) has the molecular formula C17H18F2N6O3S and a molecular weight of 424.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169116972
Molecular FormulaC17H18F2N6O3S
Molecular Weight424.43 g/mol
Exact Mass424.11
IUPAC Name(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(F)cn4)n3n2)[C@H](O)C1
InChIInChI=1S/C17H18F2N6O3S/c1-29(27,28)24-5-4-13(16(26)9-24)22-17-21-8-15-11(19)6-14(25(15)23-17)12-3-2-10(18)7-20-12/h2-3,6-8,13,16,26H,4-5,9H2,1H3,(H,22,23)/t13-,16-/m1/s1
InChIKeyIHBXSAZAZBKQRL-CZUORRHYSA-N
XLogP0.88
TPSA112.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(F)cn4)n3n2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is IHBXSAZAZBKQRL-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18F2N6O3S/c1-29(27,28)24-5-4-13(16(26)9-24)22-17-21-8-15-11(19)6-14(25(15)23-17)12-3-2-10(18)7-20-12/h2-3,6-8,13,16,26H,4-5,9H2,1H3,(H,22,23)/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.43 g/mol, XLogP of 0.88, 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-fluoro-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 169116972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).