N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide

C24H24F3N5O4 — CID 121435342

IUPACN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3N5O4/c25-24(26,27)17-5-3-15(4-6-17)20(33)29-18-11-19-22(35)31(14-28-32(19)12-18)13-23(36)7-9-30(10-8-23)21(34)16-1-2-16/h3-6,11-12,14,16,36H,1-2,7-10,13H2,(H,29,33)
InChIKeyIAJAYQASNLRXRC-UHFFFAOYSA-N
MW503.48 g/mol
LogP2.53
Rot. Bonds5

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

N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide (PubChem CID 121435342) has the molecular formula C24H24F3N5O4 and a molecular weight of 503.48 g/mol. Its IUPAC name is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
PubChem CID121435342
Molecular FormulaC24H24F3N5O4
Molecular Weight503.48 g/mol
Exact Mass503.18
IUPAC NameN-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3N5O4/c25-24(26,27)17-5-3-15(4-6-17)20(33)29-18-11-19-22(35)31(14-28-32(19)12-18)13-23(36)7-9-30(10-8-23)21(34)16-1-2-16/h3-6,11-12,14,16,36H,1-2,7-10,13H2,(H,29,33)
InChIKeyIAJAYQASNLRXRC-UHFFFAOYSA-N
XLogP2.53
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-chloro-N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-methylbenzamide
CID 121435353
1-(4-cyanophenyl)-3-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]urea
CID 121435343
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]pyridine-3-carboxamide
CID 121456993
1-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-3-phenylurea
CID 121436042
3-[[4-hydroxy-1-[4-[4-(piperidine-1-carbonyl)phenyl]benzoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435386
3-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 121436270
N-[4-[5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]phenyl]-2-methoxybenzamide
CID 121457281
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121456898
1-(3-bromo-4-fluorophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 146222145
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
5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(2,4-dichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436808
1-(3-bromophenyl)-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436433

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 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) is N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C4CC4)CC3)cnn2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is IAJAYQASNLRXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4/c25-24(26,27)17-5-3-15(4-6-17)20(33)29-18-11-19-22(35)31(14-28-32(19)12-18)13-23(36)7-9-30(10-8-23)21(34)16-1-2-16/h3-6,11-12,14,16,36H,1-2,7-10,13H2,(H,29,33).
What are the key properties of N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide?
N-[3-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 503.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 121435342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).