1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone

C19H19F3N10O — CID 171733648

IUPAC1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1
InChIInChI=1S/C19H19F3N10O/c1-9(33)30-6-11(20)14(7-30)25-19-26-17(23)16-10(4-5-31(16)28-19)12-2-3-13-18(24-12)32(29-27-13)8-15(21)22/h2-5,11,14-15H,6-8H2,1H3,(H3,23,25,26,28)/t11-,14+/m0/s1
InChIKeyNPLIAQYYKQHTJR-SMDDNHRTSA-N
MW460.42 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone

1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone (PubChem CID 171733648) has the molecular formula C19H19F3N10O and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
PubChem CID171733648
Molecular FormulaC19H19F3N10O
Molecular Weight460.42 g/mol
Exact Mass460.17
IUPAC Name1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1
InChIInChI=1S/C19H19F3N10O/c1-9(33)30-6-11(20)14(7-30)25-19-26-17(23)16-10(4-5-31(16)28-19)12-2-3-13-18(24-12)32(29-27-13)8-15(21)22/h2-5,11,14-15H,6-8H2,1H3,(H3,23,25,26,28)/t11-,14+/m0/s1
InChIKeyNPLIAQYYKQHTJR-SMDDNHRTSA-N
XLogP1.36
TPSA132.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone (CID 171733648) is 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](F)[C@H](Nc2nc(N)c3c(-c4ccc5nnn(CC(F)F)c5n4)ccn3n2)C1.
What is the InChIKey of 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone?
The InChIKey is NPLIAQYYKQHTJR-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H19F3N10O/c1-9(33)30-6-11(20)14(7-30)25-19-26-17(23)16-10(4-5-31(16)28-19)12-2-3-13-18(24-12)32(29-27-13)8-15(21)22/h2-5,11,14-15H,6-8H2,1H3,(H3,23,25,26,28)/t11-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone?
1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 460.42 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[[4-amino-5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171733648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).