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

C28H26FN7O — CID 126484174

IUPAC1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C28H26FN7O/c29-22-18-30-14-9-23(22)32-27-25-20(10-15-36(25)34-26(33-27)24-8-4-5-13-31-24)19-35-16-11-28(37,12-17-35)21-6-2-1-3-7-21/h1-10,13-15,18,37H,11-12,16-17,19H2,(H,30,32,33,34)
InChIKeyFBBRRHWLYKRFBF-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.55
Rot. Bonds6

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

1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-phenylpiperidin-4-ol (PubChem CID 126484174) has the molecular formula C28H26FN7O and a molecular weight of 495.56 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]-4-phenylpiperidin-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]-4-phenylpiperidin-4-ol
PubChem CID126484174
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-phenylpiperidin-4-ol
SMILESOC1(c2ccccc2)CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C28H26FN7O/c29-22-18-30-14-9-23(22)32-27-25-20(10-15-36(25)34-26(33-27)24-8-4-5-13-31-24)19-35-16-11-28(37,12-17-35)21-6-2-1-3-7-21/h1-10,13-15,18,37H,11-12,16-17,19H2,(H,30,32,33,34)
InChIKeyFBBRRHWLYKRFBF-UHFFFAOYSA-N
XLogP4.55
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-phenylpiperidin-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]-4-phenylpiperidin-4-ol (CID 126484174) is 1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-phenylpiperidin-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]-4-phenylpiperidin-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]-4-phenylpiperidin-4-ol is OC1(c2ccccc2)CCN(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]-4-phenylpiperidin-4-ol?
The InChIKey is FBBRRHWLYKRFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c29-22-18-30-14-9-23(22)32-27-25-20(10-15-36(25)34-26(33-27)24-8-4-5-13-31-24)19-35-16-11-28(37,12-17-35)21-6-2-1-3-7-21/h1-10,13-15,18,37H,11-12,16-17,19H2,(H,30,32,33,34).
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]-4-phenylpiperidin-4-ol?
1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-phenylpiperidin-4-ol has a molecular weight of 495.56 g/mol, XLogP of 4.55, 6 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]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 126484174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).