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

C15H13F3N4O5 — CID 663137

IUPACN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide
SMILESCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1
InChIInChI=1S/C15H13F3N4O5/c1-2-8(23)21-14(15(16,17)18)9-10(19-12(14)25)22(13(26)20-11(9)24)6-7-4-3-5-27-7/h3-5H,2,6H2,1H3,(H,19,25)(H,21,23)(H,20,24,26)
InChIKeyKHUPNAAVWGLYFK-UHFFFAOYSA-N
MW386.29 g/mol
LogP0.41
Rot. Bonds4

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

N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide (PubChem CID 663137) has the molecular formula C15H13F3N4O5 and a molecular weight of 386.29 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]propanamide.

Molecular Properties

Compound NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide
PubChem CID663137
Molecular FormulaC15H13F3N4O5
Molecular Weight386.29 g/mol
Exact Mass386.08
IUPAC NameN-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide
SMILESCCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2Cc1ccco1
InChIInChI=1S/C15H13F3N4O5/c1-2-8(23)21-14(15(16,17)18)9-10(19-12(14)25)22(13(26)20-11(9)24)6-7-4-3-5-27-7/h3-5H,2,6H2,1H3,(H,19,25)(H,21,23)(H,20,24,26)
InChIKeyKHUPNAAVWGLYFK-UHFFFAOYSA-N
XLogP0.41
TPSA126.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 50.41
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]propanamide?
The IUPAC name of N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide (CID 663137) is N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide.
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]propanamide?
The canonical SMILES for N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide is CCC(=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]propanamide?
The InChIKey is KHUPNAAVWGLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O5/c1-2-8(23)21-14(15(16,17)18)9-10(19-12(14)25)22(13(26)20-11(9)24)6-7-4-3-5-27-7/h3-5H,2,6H2,1H3,(H,19,25)(H,21,23)(H,20,24,26).
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]propanamide?
N-[1-(furan-2-ylmethyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propanamide has a molecular weight of 386.29 g/mol, XLogP of 0.41, 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]propanamide is sourced from PubChem (CID 663137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).