(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol

C17H19N9O3S — CID 169117867

IUPAC(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cncc5nncn45)n3n2)[C@H](O)C1
InChIInChI=1S/C17H19N9O3S/c1-30(28,29)24-5-4-12(15(27)9-24)21-17-19-6-11-2-3-13(26(11)23-17)14-7-18-8-16-22-20-10-25(14)16/h2-3,6-8,10,12,15,27H,4-5,9H2,1H3,(H,21,23)/t12-,15-/m1/s1
InChIKeyMPFTZLNDLFCPTD-IUODEOHRSA-N
MW429.47 g/mol
LogP-0.36
Rot. Bonds4

About (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (PubChem CID 169117867) has the molecular formula C17H19N9O3S and a molecular weight of 429.47 g/mol. Its IUPAC name is (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
PubChem CID169117867
Molecular FormulaC17H19N9O3S
Molecular Weight429.47 g/mol
Exact Mass429.13
IUPAC Name(3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cncc5nncn45)n3n2)[C@H](O)C1
InChIInChI=1S/C17H19N9O3S/c1-30(28,29)24-5-4-12(15(27)9-24)21-17-19-6-11-2-3-13(26(11)23-17)14-7-18-8-16-22-20-10-25(14)16/h2-3,6-8,10,12,15,27H,4-5,9H2,1H3,(H,21,23)/t12-,15-/m1/s1
InChIKeyMPFTZLNDLFCPTD-IUODEOHRSA-N
XLogP-0.36
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol (CID 169117867) is (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is CS(=O)(=O)N1CC[C@@H](Nc2ncc3ccc(-c4cncc5nncn45)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol?
The InChIKey is MPFTZLNDLFCPTD-IUODEOHRSA-N. The full InChI is InChI=1S/C17H19N9O3S/c1-30(28,29)24-5-4-12(15(27)9-24)21-17-19-6-11-2-3-13(26(11)23-17)14-7-18-8-16-22-20-10-25(14)16/h2-3,6-8,10,12,15,27H,4-5,9H2,1H3,(H,21,23)/t12-,15-/m1/s1.
What are the key properties of (3R,4R)-1-methylsulfonyl-4-[[7-([1,2,4]triazolo[4,3-a]pyrazin-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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol has a molecular weight of 429.47 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 11 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]pyrazin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-3-ol is sourced from PubChem (CID 169117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).