N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide

C17H15F3N4O4 — CID 7824659

IUPACN-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15F3N4O4/c1-8-6-4-5-7-9(8)12(25)22-16(17(18,19)20)10-11(21-14(16)27)23(2)15(28)24(3)13(10)26/h4-7H,1-3H3,(H,21,27)(H,22,25)/t16-/m0/s1
InChIKeyJKOONPWUXNWQAI-INIZCTEOSA-N
MW396.33 g/mol
LogP0.53
Rot. Bonds2

About N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide

N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide (PubChem CID 7824659) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
PubChem CID7824659
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC NameN-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15F3N4O4/c1-8-6-4-5-7-9(8)12(25)22-16(17(18,19)20)10-11(21-14(16)27)23(2)15(28)24(3)13(10)26/h4-7H,1-3H3,(H,21,27)(H,22,25)/t16-/m0/s1
InChIKeyJKOONPWUXNWQAI-INIZCTEOSA-N
XLogP0.53
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 4517889
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 40733882
methyl (4S)-4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7310807
2-methyl-N-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 46249111
N-[1-cyclohexyl-2-methyl-5-oxo-4-(trifluoromethyl)imidazol-4-yl]-2-methylbenzamide
CID 17344728
2-methyl-N-[[2-methyl-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzamide
CID 154071973
N-(7-chloro-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-2-methylbenzamide
CID 46249057
N-[1-(4-fluorophenyl)cyclopropyl]-2-methylbenzamide
CID 110483009
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
CID 2217217
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methylbenzamide
CID 8967289
N,2-dimethylbenzamide;trifluoroborane
CID 174957672

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The IUPAC name of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide (CID 7824659) is N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The canonical SMILES for N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
The InChIKey is JKOONPWUXNWQAI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-8-6-4-5-7-9(8)12(25)22-16(17(18,19)20)10-11(21-14(16)27)23(2)15(28)24(3)13(10)26/h4-7H,1-3H3,(H,21,27)(H,22,25)/t16-/m0/s1.
What are the key properties of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide?
N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide has a molecular weight of 396.33 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide is sourced from PubChem (CID 7824659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).