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

C19H13F3N4O5 — CID 3837456

IUPACN-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccco1
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)11-7-4-8-31-11)12-13(23-16(18)29)26(17(30)24-15(12)28)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyYHAKEZYKRBCBMA-UHFFFAOYSA-N
MW434.33 g/mol
LogP1.32
Rot. Bonds4

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

N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 3837456) has the molecular formula C19H13F3N4O5 and a molecular weight of 434.33 g/mol. Its IUPAC name is N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
PubChem CID3837456
Molecular FormulaC19H13F3N4O5
Molecular Weight434.33 g/mol
Exact Mass434.08
IUPAC NameN-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccco1
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)11-7-4-8-31-11)12-13(23-16(18)29)26(17(30)24-15(12)28)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyYHAKEZYKRBCBMA-UHFFFAOYSA-N
XLogP1.32
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-(cyclohexylmethyl)-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]furan-2-carboxamide
CID 663976
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
N-[1-(2-furylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]pentanamide
CID 3237851
N-benzyl-4-(furan-2-carbonylamino)piperidine-1-carboxamide
CID 650195
5-[4-(Difluoromethoxy)phenyl]-3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4782421
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(2-methylphenoxy)acetamide
CID 16321589
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-(3-methylphenoxy)acetamide
CID 16321591
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-fluoro-N-(furan-2-ylmethyl)benzamide
CID 16322535
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 16347968
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 18227503

Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide (CID 3837456) is N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1)c1ccco1.
What is the InChIKey of N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is YHAKEZYKRBCBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)11-7-4-8-31-11)12-13(23-16(18)29)26(17(30)24-15(12)28)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30).
What are the key properties of N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide?
N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 434.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 3837456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).