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

C20H15F3N4O5 — CID 25287700

IUPACN-[(5S)-1-(furan-2-ylmethyl)-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)[nH]c(=O)n3Cc2ccco2)cc1
InChIInChI=1S/C20H15F3N4O5/c1-10-4-6-11(7-5-10)15(28)26-19(20(21,22)23)13-14(24-17(19)30)27(18(31)25-16(13)29)9-12-3-2-8-32-12/h2-8H,9H2,1H3,(H,24,30)(H,26,28)(H,25,29,31)/t19-/m0/s1
InChIKeyWILNNEXLSOHUSY-IBGZPJMESA-N
MW448.36 g/mol
LogP1.63
Rot. Bonds4

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

N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 25287700) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide
PubChem CID25287700
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC NameN-[(5S)-1-(furan-2-ylmethyl)-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)[nH]c(=O)n3Cc2ccco2)cc1
InChIInChI=1S/C20H15F3N4O5/c1-10-4-6-11(7-5-10)15(28)26-19(20(21,22)23)13-14(24-17(19)30)27(18(31)25-16(13)29)9-12-3-2-8-32-12/h2-8H,9H2,1H3,(H,24,30)(H,26,28)(H,25,29,31)/t19-/m0/s1
InChIKeyWILNNEXLSOHUSY-IBGZPJMESA-N
XLogP1.63
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide with MolForge

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Related Compounds

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 3919067
N-[(5R)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
CID 41025187
N-[(5R)-1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-chlorobenzamide
CID 2217217
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
2-methoxy-N-[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 40733882
1-(furan-2-ylmethyl)-7-(2-phenylethyl)-5,5-bis(trifluoromethyl)-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 2304540
2-methyl-N-[(5R)-1-methyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
CID 7045613
2-chloro-N-[2,4,6-trioxo-1-(2-phenylethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 86809362
N-[1-(furan-2-ylmethyl)-2-methyl-5-oxo-4-(trifluoromethyl)imidazol-4-yl]-4-methoxybenzamide
CID 17344757
N-[2,4,6-trioxo-1-phenyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butanamide
CID 42649939
4-chloro-N-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 7012719
1-(furan-2-ylmethyl)-7-methyl-2,4-dioxo-N-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498823

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide (CID 25287700) is N-[(5S)-1-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[(5S)-1-(furan-2-ylmethyl)-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)[nH]c(=O)n3Cc2ccco2)cc1.
What is the InChIKey of N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is WILNNEXLSOHUSY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F3N4O5/c1-10-4-6-11(7-5-10)15(28)26-19(20(21,22)23)13-14(24-17(19)30)27(18(31)25-16(13)29)9-12-3-2-8-32-12/h2-8H,9H2,1H3,(H,24,30)(H,26,28)(H,25,29,31)/t19-/m0/s1.
What are the key properties of N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide?
N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 448.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 25287700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).