(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol

C20H20FN7O2 — CID 126484394

IUPAC(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C20H20FN7O2/c21-15-11-22-7-4-16(15)25-20-18-13(9-23-10-14(30)12-29)5-8-28(18)27-19(26-20)17-3-1-2-6-24-17/h1-8,11,14,23,29-30H,9-10,12H2,(H,22,25,26,27)/t14-/m0/s1
InChIKeyFVJODNBTCUGTJZ-AWEZNQCLSA-N
MW409.43 g/mol
LogP1.51
Rot. Bonds8

About (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol

(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol (PubChem CID 126484394) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol
PubChem CID126484394
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol
SMILESOC[C@@H](O)CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C20H20FN7O2/c21-15-11-22-7-4-16(15)25-20-18-13(9-23-10-14(30)12-29)5-8-28(18)27-19(26-20)17-3-1-2-6-24-17/h1-8,11,14,23,29-30H,9-10,12H2,(H,22,25,26,27)/t14-/m0/s1
InChIKeyFVJODNBTCUGTJZ-AWEZNQCLSA-N
XLogP1.51
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol (CID 126484394) is (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol is OC[C@@H](O)CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12.
What is the InChIKey of (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol?
The InChIKey is FVJODNBTCUGTJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-15-11-22-7-4-16(15)25-20-18-13(9-23-10-14(30)12-29)5-8-28(18)27-19(26-20)17-3-1-2-6-24-17/h1-8,11,14,23,29-30H,9-10,12H2,(H,22,25,26,27)/t14-/m0/s1.
What are the key properties of (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol?
(2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol has a molecular weight of 409.43 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]propane-1,2-diol is sourced from PubChem (CID 126484394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).