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

C22H22FN7O — CID 126484278

IUPAC1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C22H22FN7O/c23-17-13-24-9-4-18(17)26-22-20-15(14-29-10-6-16(31)7-11-29)5-12-30(20)28-21(27-22)19-3-1-2-8-25-19/h1-5,8-9,12-13,16,31H,6-7,10-11,14H2,(H,24,26,27,28)
InChIKeyCLUGMNXHPULCBE-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.03
Rot. Bonds5

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

1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol (PubChem CID 126484278) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
PubChem CID126484278
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol
SMILESOC1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C22H22FN7O/c23-17-13-24-9-4-18(17)26-22-20-15(14-29-10-6-16(31)7-11-29)5-12-30(20)28-21(27-22)19-3-1-2-8-25-19/h1-5,8-9,12-13,16,31H,6-7,10-11,14H2,(H,24,26,27,28)
InChIKeyCLUGMNXHPULCBE-UHFFFAOYSA-N
XLogP3.03
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol (CID 126484278) is 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol is OC1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
The InChIKey is CLUGMNXHPULCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c23-17-13-24-9-4-18(17)26-22-20-15(14-29-10-6-16(31)7-11-29)5-12-30(20)28-21(27-22)19-3-1-2-8-25-19/h1-5,8-9,12-13,16,31H,6-7,10-11,14H2,(H,24,26,27,28).
What are the key properties of 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol?
1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol has a molecular weight of 419.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 126484278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).