1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea

C23H27FN6O4 — CID 169489972

IUPAC1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C23H27FN6O4/c24-16-3-5-17(6-4-16)26-22(33)27-18-11-19-21(32)29(14-25-30(19)12-18)13-23(34)7-9-28(10-8-23)20(31)15-1-2-15/h3-6,11-12,15,25,34H,1-2,7-10,13-14H2,(H2,26,27,33)
InChIKeyZZYXAFRZLPQOQT-UHFFFAOYSA-N
MW470.51 g/mol
LogP1.99
Rot. Bonds5

About 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea

1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea (PubChem CID 169489972) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea
PubChem CID169489972
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Name1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C23H27FN6O4/c24-16-3-5-17(6-4-16)26-22(33)27-18-11-19-21(32)29(14-25-30(19)12-18)13-23(34)7-9-28(10-8-23)20(31)15-1-2-15/h3-6,11-12,15,25,34H,1-2,7-10,13-14H2,(H2,26,27,33)
InChIKeyZZYXAFRZLPQOQT-UHFFFAOYSA-N
XLogP1.99
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea with MolForge

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Related Compounds

3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914
1-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-methylurea
CID 121435362
3-((1-(3'-fluoro-[1,1'-biphenyl]-2-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489888
3-((1-(4'-fluoro-3'-methyl-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489893
1-(3-((1-(Cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-(4-fluorobenzyl)urea
CID 169489971
1-(3-((1-(Cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-(3,5-difluorophenyl)urea
CID 169489977
1-(3-((1-(Cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-(2-fluorobenzyl)urea
CID 169489978
1-(3-((1-(Cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-(3-fluorophenyl)urea
CID 169489980
1-(3-((1-(Cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-(3-fluoro-2-methylphenyl)urea
CID 169489981
N-(3-((1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-4-(trifluoromethyl)benzamide
CID 169489986
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
CID 169489885

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea (CID 169489972) is 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O.
What is the InChIKey of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ZZYXAFRZLPQOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4/c24-16-3-5-17(6-4-16)26-22(33)27-18-11-19-21(32)29(14-25-30(19)12-18)13-23(34)7-9-28(10-8-23)20(31)15-1-2-15/h3-6,11-12,15,25,34H,1-2,7-10,13-14H2,(H2,26,27,33).
What are the key properties of 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea?
1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea has a molecular weight of 470.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 169489972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).