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

C15H22FN5O3S — CID 169116960

IUPAC(3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nn12
InChIInChI=1S/C15H22FN5O3S/c1-9(2)12-6-10(16)13-7-17-15(19-21(12)13)18-11-4-5-20(8-14(11)22)25(3,23)24/h6-7,9,11,14,22H,4-5,8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeySJNKGZIZIGKQQV-BXUZGUMPSA-N
MW371.44 g/mol
LogP0.80
Rot. Bonds4

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

(3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol (PubChem CID 169116960) has the molecular formula C15H22FN5O3S and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol
PubChem CID169116960
Molecular FormulaC15H22FN5O3S
Molecular Weight371.44 g/mol
Exact Mass371.14
IUPAC Name(3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol
SMILESCC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nn12
InChIInChI=1S/C15H22FN5O3S/c1-9(2)12-6-10(16)13-7-17-15(19-21(12)13)18-11-4-5-20(8-14(11)22)25(3,23)24/h6-7,9,11,14,22H,4-5,8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1
InChIKeySJNKGZIZIGKQQV-BXUZGUMPSA-N
XLogP0.80
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol (CID 169116960) is (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[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-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol is CC(C)c1cc(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3O)nn12.
What is the InChIKey of (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is SJNKGZIZIGKQQV-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H22FN5O3S/c1-9(2)12-6-10(16)13-7-17-15(19-21(12)13)18-11-4-5-20(8-14(11)22)25(3,23)24/h6-7,9,11,14,22H,4-5,8H2,1-3H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol?
(3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 371.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(5-fluoro-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 169116960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).