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

C17H17F3N4O5 — CID 3237851

IUPACN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1
InChIInChI=1S/C17H17F3N4O5/c1-2-3-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)8-9-5-4-7-29-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,27)(H,23,25)(H,22,26,28)
InChIKeyDQZYJYOJAHVXDJ-UHFFFAOYSA-N
MW414.34 g/mol
LogP1.19
Rot. Bonds6

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

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide (PubChem CID 3237851) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide
PubChem CID3237851
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide
SMILESCCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1
InChIInChI=1S/C17H17F3N4O5/c1-2-3-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)8-9-5-4-7-29-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,27)(H,23,25)(H,22,26,28)
InChIKeyDQZYJYOJAHVXDJ-UHFFFAOYSA-N
XLogP1.19
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
CID 3837456
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 16301230
N-[1-(furan-2-ylmethyl)-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide
CID 663137
N-[1-(furan-2-ylmethyl)-4-hydroxy-2,6-dioxo-5-(trifluoromethyl)-2,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]cyclohexanecarboxamide
CID 663160
N-[1-(2-furylmethyl)-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]cyclohexanecarboxamide
CID 2969677
ethyl [1-(furan-2-ylmethyl)-2-hydroxy-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-imidazol-4-yl]carbamate
CID 664333
N-[4-acetyl-1-(2-furylmethyl)-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl]cyclohexanecarboxamide
CID 2967820
N~1~-cyclohexyl-N~2~-[(2,5-dioxoimidazolidin-4-yl)acetyl]-N~2~-(2-furylmethyl)isovalinamide
CID 3239828
N-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 24982924
4-(2,4-dioxo-1H-pyrimidine-6-carbonyl)-N-(furan-2-ylmethyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 168296130
6-(2-furylmethyl)-1,3-dimethyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 672077
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 2966907

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide (CID 3237851) is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide.
What is the SMILES notation for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide is CCCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide?
The InChIKey is DQZYJYOJAHVXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c1-2-3-6-10(25)23-16(17(18,19)20)11-12(21-14(16)27)24(15(28)22-13(11)26)8-9-5-4-7-29-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,27)(H,23,25)(H,22,26,28).
What are the key properties of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide?
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide has a molecular weight of 414.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide is sourced from PubChem (CID 3237851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).