5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C19H19F5N6O2S — CID 169117179

IUPAC5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(CC(F)(F)F)cn4)n3n2)[C@H](F)C1
InChIInChI=1S/C19H19F5N6O2S/c1-33(31,32)29-5-4-14(13(21)10-29)27-18-26-9-17-12(20)6-16(30(17)28-18)15-3-2-11(8-25-15)7-19(22,23)24/h2-3,6,8-9,13-14H,4-5,7,10H2,1H3,(H,27,28)/t13-,14-/m1/s1
InChIKeyNZABEAYUEVJPJH-ZIAGYGMSSA-N
MW490.46 g/mol
LogP2.82
Rot. Bonds5

About 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169117179) has the molecular formula C19H19F5N6O2S and a molecular weight of 490.46 g/mol. Its IUPAC name is 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169117179
Molecular FormulaC19H19F5N6O2S
Molecular Weight490.46 g/mol
Exact Mass490.12
IUPAC Name5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(CC(F)(F)F)cn4)n3n2)[C@H](F)C1
InChIInChI=1S/C19H19F5N6O2S/c1-33(31,32)29-5-4-14(13(21)10-29)27-18-26-9-17-12(20)6-16(30(17)28-18)15-3-2-11(8-25-15)7-19(22,23)24/h2-3,6,8-9,13-14H,4-5,7,10H2,1H3,(H,27,28)/t13-,14-/m1/s1
InChIKeyNZABEAYUEVJPJH-ZIAGYGMSSA-N
XLogP2.82
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169117179) is 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is CS(=O)(=O)N1CC[C@@H](Nc2ncc3c(F)cc(-c4ccc(CC(F)(F)F)cn4)n3n2)[C@H](F)C1.
What is the InChIKey of 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is NZABEAYUEVJPJH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H19F5N6O2S/c1-33(31,32)29-5-4-14(13(21)10-29)27-18-26-9-17-12(20)6-16(30(17)28-18)15-3-2-11(8-25-15)7-19(22,23)24/h2-3,6,8-9,13-14H,4-5,7,10H2,1H3,(H,27,28)/t13-,14-/m1/s1.
What are the key properties of 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 490.46 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]-7-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169117179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).