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

C22H23FN8O — CID 126484202

IUPAC(3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@@H]1O
InChIInChI=1S/C22H23FN8O/c23-15-11-25-8-4-17(15)27-22-20-14(12-30-9-6-16(24)19(32)13-30)5-10-31(20)29-21(28-22)18-3-1-2-7-26-18/h1-5,7-8,10-11,16,19,32H,6,9,12-13,24H2,(H,25,27,28,29)/t16-,19-/m0/s1
InChIKeyHUEXJRRSSHIGFJ-LPHOPBHVSA-N
MW434.48 g/mol
LogP1.96
Rot. Bonds5

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

(3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 126484202) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
PubChem CID126484202
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name(3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@@H]1O
InChIInChI=1S/C22H23FN8O/c23-15-11-25-8-4-17(15)27-22-20-14(12-30-9-6-16(24)19(32)13-30)5-10-31(20)29-21(28-22)18-3-1-2-7-26-18/h1-5,7-8,10-11,16,19,32H,6,9,12-13,24H2,(H,25,27,28,29)/t16-,19-/m0/s1
InChIKeyHUEXJRRSSHIGFJ-LPHOPBHVSA-N
XLogP1.96
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (CID 126484202) is (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is N[C@H]1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The InChIKey is HUEXJRRSSHIGFJ-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H23FN8O/c23-15-11-25-8-4-17(15)27-22-20-14(12-30-9-6-16(24)19(32)13-30)5-10-31(20)29-21(28-22)18-3-1-2-7-26-18/h1-5,7-8,10-11,16,19,32H,6,9,12-13,24H2,(H,25,27,28,29)/t16-,19-/m0/s1.
What are the key properties of (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
(3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 434.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 126484202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).