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

C19H13F3N4O5 — CID 3919067

IUPACN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1ccccc1
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyCTLPEIZGMLTZQX-UHFFFAOYSA-N
MW434.33 g/mol
LogP1.32
Rot. Bonds4

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

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (PubChem CID 3919067) has the molecular formula C19H13F3N4O5 and a molecular weight of 434.33 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]benzamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
PubChem CID3919067
Molecular FormulaC19H13F3N4O5
Molecular Weight434.33 g/mol
Exact Mass434.08
IUPAC NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide
SMILESO=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1ccccc1
InChIInChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30)
InChIKeyCTLPEIZGMLTZQX-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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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]benzamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide (CID 3919067) is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide.
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]benzamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1)c1ccccc1.
What is the InChIKey of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide?
The InChIKey is CTLPEIZGMLTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5/c20-19(21,22)18(25-14(27)10-5-2-1-3-6-10)12-13(23-16(18)29)26(17(30)24-15(12)28)9-11-7-4-8-31-11/h1-8H,9H2,(H,23,29)(H,25,27)(H,24,28,30).
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]benzamide?
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide 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-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 3919067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).