(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol

C16H24FN5O3S — CID 170061736

IUPAC(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(C(C)C)n3n2)[C@H](O)C1
InChIInChI=1S/C16H24FN5O3S/c1-4-26(24,25)21-6-5-12(15(23)9-21)19-16-18-8-14-11(17)7-13(10(2)3)22(14)20-16/h7-8,10,12,15,23H,4-6,9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyNTDGYWPOCJTTGG-IUODEOHRSA-N
MW385.47 g/mol
LogP1.19
Rot. Bonds5

About (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol

(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol (PubChem CID 170061736) has the molecular formula C16H24FN5O3S and a molecular weight of 385.47 g/mol. Its IUPAC name is (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
PubChem CID170061736
Molecular FormulaC16H24FN5O3S
Molecular Weight385.47 g/mol
Exact Mass385.16
IUPAC Name(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol
SMILESCCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(C(C)C)n3n2)[C@H](O)C1
InChIInChI=1S/C16H24FN5O3S/c1-4-26(24,25)21-6-5-12(15(23)9-21)19-16-18-8-14-11(17)7-13(10(2)3)22(14)20-16/h7-8,10,12,15,23H,4-6,9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1
InChIKeyNTDGYWPOCJTTGG-IUODEOHRSA-N
XLogP1.19
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol?
The IUPAC name of (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) is (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol is CCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(C(C)C)n3n2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol?
The InChIKey is NTDGYWPOCJTTGG-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24FN5O3S/c1-4-26(24,25)21-6-5-12(15(23)9-21)19-16-18-8-14-11(17)7-13(10(2)3)22(14)20-16/h7-8,10,12,15,23H,4-6,9H2,1-3H3,(H,19,20)/t12-,15-/m1/s1.
What are the key properties of (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol?
(3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol has a molecular weight of 385.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-ethylsulfonyl-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]piperidin-3-ol is sourced from PubChem (CID 170061736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).