N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide

C24H26F3N5O5 — CID 169489994

IUPACN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H26F3N5O5/c25-24(26,27)37-19-4-2-1-3-17(19)20(33)29-16-11-18-22(35)31(14-28-32(18)12-16)13-23(36)7-9-30(10-8-23)21(34)15-5-6-15/h1-4,11-12,15,28,36H,5-10,13-14H2,(H,29,33)
InChIKeyXYMCHXSSQPEIOG-UHFFFAOYSA-N
MW521.50 g/mol
LogP2.36
Rot. Bonds6

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

N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 169489994) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide
PubChem CID169489994
Molecular FormulaC24H26F3N5O5
Molecular Weight521.50 g/mol
Exact Mass521.19
IUPAC NameN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H26F3N5O5/c25-24(26,27)37-19-4-2-1-3-17(19)20(33)29-16-11-18-22(35)31(14-28-32(18)12-16)13-23(36)7-9-30(10-8-23)21(34)15-5-6-15/h1-4,11-12,15,28,36H,5-10,13-14H2,(H,29,33)
InChIKeyXYMCHXSSQPEIOG-UHFFFAOYSA-N
XLogP2.36
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
CID 169489975
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
CID 121457281
N-[4-[1-(2-oxo-1,3-dihydroindole-5-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethoxy)benzamide
CID 171683080
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzamide
CID 90622320
N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
CID 121435342
N-[4-[(1S,3S)-3-[(2S)-2-methylpyrrolidin-1-yl]cyclopentyl]phenyl]-2-(trifluoromethoxy)benzamide
CID 67478861
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(trifluoromethoxy)benzamide
CID 70206950
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-(trifluoromethoxy)benzamide
CID 69470093
[2-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]phenyl] acetate
CID 7498545
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-ethoxybenzamide
CID 16943471
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide (CID 169489994) is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide is O=C(Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C3CC3)CC1)C2=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is XYMCHXSSQPEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O5/c25-24(26,27)37-19-4-2-1-3-17(19)20(33)29-16-11-18-22(35)31(14-28-32(18)12-16)13-23(36)7-9-30(10-8-23)21(34)15-5-6-15/h1-4,11-12,15,28,36H,5-10,13-14H2,(H,29,33).
What are the key properties of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide?
N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 521.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169489994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).