N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide

C23H19F3N4O5 — CID 2007159

IUPACN-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H19F3N4O5/c1-11-7-8-14(9-12(11)2)30-17-16(19(32)28-21(30)34)22(20(33)27-17,23(24,25)26)29-18(31)13-5-4-6-15(10-13)35-3/h4-10H,1-3H3,(H,27,33)(H,29,31)(H,28,32,34)/t22-/m1/s1
InChIKeyYTAFYJLTAJGDSO-JOCHJYFZSA-N
MW488.42 g/mol
LogP2.29
Rot. Bonds4

About N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide

N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide (PubChem CID 2007159) has the molecular formula C23H19F3N4O5 and a molecular weight of 488.42 g/mol. Its IUPAC name is N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
PubChem CID2007159
Molecular FormulaC23H19F3N4O5
Molecular Weight488.42 g/mol
Exact Mass488.13
IUPAC NameN-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C23H19F3N4O5/c1-11-7-8-14(9-12(11)2)30-17-16(19(32)28-21(30)34)22(20(33)27-17,23(24,25)26)29-18(31)13-5-4-6-15(10-13)35-3/h4-10H,1-3H3,(H,27,33)(H,29,31)(H,28,32,34)/t22-/m1/s1
InChIKeyYTAFYJLTAJGDSO-JOCHJYFZSA-N
XLogP2.29
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3804622
N-[1-(4-chlorophenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
CID 3892967
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
CID 42649939
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
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
methyl 1-cyclopentyl-4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 16764000
methyl 4-[(3-methoxybenzoyl)amino]-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382916
N-[1-(4-fluorophenyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-methoxybenzamide
CID 3664545
4-methyl-N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzenesulfonamide
CID 3285260
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
N-[(5S)-1-[2-(2-methoxyphenyl)ethyl]-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 41021093
N-[(5R)-1,3-dimethyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methylbenzamide
CID 7303446

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide?
The IUPAC name of N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide (CID 2007159) is N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide?
The InChIKey is YTAFYJLTAJGDSO-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19F3N4O5/c1-11-7-8-14(9-12(11)2)30-17-16(19(32)28-21(30)34)22(20(33)27-17,23(24,25)26)29-18(31)13-5-4-6-15(10-13)35-3/h4-10H,1-3H3,(H,27,33)(H,29,31)(H,28,32,34)/t22-/m1/s1.
What are the key properties of N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide?
N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide has a molecular weight of 488.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide is sourced from PubChem (CID 2007159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).