(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol

C21H20FN7O — CID 126484287

IUPAC(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C1
InChIInChI=1S/C21H20FN7O/c22-16-11-23-8-4-17(16)25-21-19-14(12-28-9-6-15(30)13-28)5-10-29(19)27-20(26-21)18-3-1-2-7-24-18/h1-5,7-8,10-11,15,30H,6,9,12-13H2,(H,23,25,26,27)/t15-/m0/s1
InChIKeyBGASSDNBKMOKEZ-HNNXBMFYSA-N
MW405.44 g/mol
LogP2.64
Rot. Bonds5

About (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol

(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126484287) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126484287
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C1
InChIInChI=1S/C21H20FN7O/c22-16-11-23-8-4-17(16)25-21-19-14(12-28-9-6-15(30)13-28)5-10-29(19)27-20(26-21)18-3-1-2-7-24-18/h1-5,7-8,10-11,15,30H,6,9,12-13H2,(H,23,25,26,27)/t15-/m0/s1
InChIKeyBGASSDNBKMOKEZ-HNNXBMFYSA-N
XLogP2.64
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol (CID 126484287) is (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is O[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C1.
What is the InChIKey of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BGASSDNBKMOKEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN7O/c22-16-11-23-8-4-17(16)25-21-19-14(12-28-9-6-15(30)13-28)5-10-29(19)27-20(26-21)18-3-1-2-7-24-18/h1-5,7-8,10-11,15,30H,6,9,12-13H2,(H,23,25,26,27)/t15-/m0/s1.
What are the key properties of (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 405.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126484287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).