1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3,5-difluorophenyl)urea

C23H26F2N6O4 — CID 169489977

IUPAC1-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C23H26F2N6O4/c24-15-7-16(25)9-17(8-15)27-22(34)28-18-10-19-21(33)30(13-26-31(19)11-18)12-23(35)3-5-29(6-4-23)20(32)14-1-2-14/h7-11,14,26,35H,1-6,12-13H2,(H2,27,28,34)
InChIKeyWPOMNOZVQVWRJY-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.13
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea (PubChem CID 169489977) has the molecular formula C23H26F2N6O4 and a molecular weight of 488.50 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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea
PubChem CID169489977
Molecular FormulaC23H26F2N6O4
Molecular Weight488.50 g/mol
Exact Mass488.20
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-(3,5-difluorophenyl)urea
SMILESO=C(Nc1cc(F)cc(F)c1)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O
InChIInChI=1S/C23H26F2N6O4/c24-15-7-16(25)9-17(8-15)27-22(34)28-18-10-19-21(33)30(13-26-31(19)11-18)12-23(35)3-5-29(6-4-23)20(32)14-1-2-14/h7-11,14,26,35H,1-6,12-13H2,(H2,27,28,34)
InChIKeyWPOMNOZVQVWRJY-UHFFFAOYSA-N
XLogP2.13
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.13
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-(3,5-difluorophenyl)urea with MolForge

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Related Compounds

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
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-(4-fluorophenyl)urea
CID 169489972
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
3-((1-(2-benzylbutanoyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489944
3-((4-hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489947
(R)-N-(3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)acetamide
CID 169489965
(R)-1-(3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl)-3-methylurea
CID 169489966

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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea (CID 169489977) 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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea is O=C(Nc1cc(F)cc(F)c1)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-(3,5-difluorophenyl)urea?
The InChIKey is WPOMNOZVQVWRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c24-15-7-16(25)9-17(8-15)27-22(34)28-18-10-19-21(33)30(13-26-31(19)11-18)12-23(35)3-5-29(6-4-23)20(32)14-1-2-14/h7-11,14,26,35H,1-6,12-13H2,(H2,27,28,34).
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)urea has a molecular weight of 488.50 g/mol, XLogP of 2.13, 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-(3,5-difluorophenyl)urea is sourced from PubChem (CID 169489977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).