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

C17H15F3N4O4 — CID 7023819

IUPACN-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15F3N4O4/c1-8-4-6-9(7-5-8)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
InChIKeyOZFMMHLQWIXJSA-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]-4-methylbenzamide

N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 7023819) 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
PubChem CID7023819
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]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C17H15F3N4O4/c1-8-4-6-9(7-5-8)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
InChIKeyOZFMMHLQWIXJSA-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

N-[1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 4517889
N-[(5R)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbenzamide
CID 7303446
N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbenzamide
CID 7824659
4-methyl-N-[(5S)-1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 25287702
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
4-amino-N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 41068380
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 25287700
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
4-fluoro-N-[1-(4-fluorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3980734
4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3804622
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 40733882

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]-4-methylbenzamide?
The IUPAC name of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (CID 7023819) is N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-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]-4-methylbenzamide?
The canonical SMILES for N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is OZFMMHLQWIXJSA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-8-4-6-9(7-5-8)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]-4-methylbenzamide?
N-[(5S)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-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]-4-methylbenzamide is sourced from PubChem (CID 7023819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).