(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

C18H20N8O3S — CID 169117138

IUPAC(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cccc5nncn45)n3n2)[C@H](O)C1
InChIInChI=1S/C18H20N8O3S/c1-30(28,29)24-8-7-13(16(27)10-24)21-18-19-9-12-5-6-15(26(12)23-18)14-3-2-4-17-22-20-11-25(14)17/h2-6,9,11,13,16,27H,7-8,10H2,1H3,(H,21,23)/t13-,16-/m1/s1
InChIKeyGSTJDNPGSVZHDA-CZUORRHYSA-N
MW428.48 g/mol
LogP0.25
Rot. Bonds4

About (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

(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 (PubChem CID 169117138) has the molecular formula C18H20N8O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169117138
Molecular FormulaC18H20N8O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name(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
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cccc5nncn45)n3n2)[C@H](O)C1
InChIInChI=1S/C18H20N8O3S/c1-30(28,29)24-8-7-13(16(27)10-24)21-18-19-9-12-5-6-15(26(12)23-18)14-3-2-4-17-22-20-11-25(14)17/h2-6,9,11,13,16,27H,7-8,10H2,1H3,(H,21,23)/t13-,16-/m1/s1
InChIKeyGSTJDNPGSVZHDA-CZUORRHYSA-N
XLogP0.25
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cccc5nncn45)n3n2)[C@H](O)C1.
What is the InChIKey of (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?
The InChIKey is GSTJDNPGSVZHDA-CZUORRHYSA-N. The full InChI is InChI=1S/C18H20N8O3S/c1-30(28,29)24-8-7-13(16(27)10-24)21-18-19-9-12-5-6-15(26(12)23-18)14-3-2-4-17-22-20-11-25(14)17/h2-6,9,11,13,16,27H,7-8,10H2,1H3,(H,21,23)/t13-,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 428.48 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).