6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C15H17BrF5N5O2S — CID 169117774

IUPAC6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC[C@@H](c1c(Br)c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn12)C(F)(F)F
InChIInChI=1S/C15H17BrF5N5O2S/c1-7(15(19,20)21)13-11(16)12(18)10-5-22-14(24-26(10)13)23-9-3-4-25(6-8(9)17)29(2,27)28/h5,7-9H,3-4,6H2,1-2H3,(H,23,24)/t7-,8+,9+/m0/s1
InChIKeyODYBXEUTNQQEJO-DJLDLDEBSA-N
MW506.30 g/mol
LogP3.08
Rot. Bonds4

About 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169117774) has the molecular formula C15H17BrF5N5O2S and a molecular weight of 506.30 g/mol. Its IUPAC name is 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169117774
Molecular FormulaC15H17BrF5N5O2S
Molecular Weight506.30 g/mol
Exact Mass505.02
IUPAC Name6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESC[C@@H](c1c(Br)c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn12)C(F)(F)F
InChIInChI=1S/C15H17BrF5N5O2S/c1-7(15(19,20)21)13-11(16)12(18)10-5-22-14(24-26(10)13)23-9-3-4-25(6-8(9)17)29(2,27)28/h5,7-9H,3-4,6H2,1-2H3,(H,23,24)/t7-,8+,9+/m0/s1
InChIKeyODYBXEUTNQQEJO-DJLDLDEBSA-N
XLogP3.08
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169117774) is 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is C[C@@H](c1c(Br)c(F)c2cnc(N[C@@H]3CCN(S(C)(=O)=O)C[C@H]3F)nn12)C(F)(F)F.
What is the InChIKey of 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is ODYBXEUTNQQEJO-DJLDLDEBSA-N. The full InChI is InChI=1S/C15H17BrF5N5O2S/c1-7(15(19,20)21)13-11(16)12(18)10-5-22-14(24-26(10)13)23-9-3-4-25(6-8(9)17)29(2,27)28/h5,7-9H,3-4,6H2,1-2H3,(H,23,24)/t7-,8+,9+/m0/s1.
What are the key properties of 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 506.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[(2S)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169117774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).